Product Name

  • Name

    Zonisamide

  • EINECS 200-659-6
  • CAS No. 68291-97-4
  • Article Data17
  • CAS DataBase
  • Density 1.509 g/cm3
  • Solubility
  • Melting Point 275°C dec
  • Formula C8H8N2O3S
  • Boiling Point 457.2 °C at 760 mmHg
  • Molecular Weight 212.229
  • Flash Point 230.3 °C
  • Transport Information
  • Appearance off-white powder
  • Safety 7-16-36/37-45
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 68291-97-4 (Zonisamide)
  • Hazard Symbols HarmfulXn
  • Synonyms CI-912;benzo[d]isoxazol-3-ylmethanesulfonamide;Zonisamide [USAN:BAN:INN:JAN];Excegran (TN);3-(Sulfamoylmethyl)-1,2-benzisoxazole;CI 912;Zonisamide (JAN/USAN);Zonegran;1,2-Benzisoxazole-3-methanesulfonamide;Zonisamida [Spanish];AD-810;Excegran;Exceglan;Excegram;Zonisamidum [Latin];AD 810 (sulfonamide);PD 110843;
  • PSA 94.57000
  • LogP 2.39740

Synthetic route

1,2-benzoxazol-3-ylmethanesulfonyl chloride
73101-65-2

1,2-benzoxazol-3-ylmethanesulfonyl chloride

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
With ammonia In toluene at 2 - 15℃; pH=9;91.25%
With ammonia In toluene at 2℃; pH=9; Product distribution / selectivity;91.6%
With ammonium carbonate In butanone for 1h; Heating / reflux;77.8%
1,2-benzoxazol-3-ylmethanesulfonyl chloride
73101-65-2

1,2-benzoxazol-3-ylmethanesulfonyl chloride

A

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

B

1,2-benzisoxazole-3-methanesulfonic acid ammonium salt
81534-20-5

1,2-benzisoxazole-3-methanesulfonic acid ammonium salt

Conditions
ConditionsYield
With ammonia In toluene at 10 - 15℃;A 85%
B n/a
With ammonia In toluene at 10 - 15℃; Product distribution / selectivity;
1,2-benzisoxazole-3-methanesulfonic acid sodium salt
73101-64-1

1,2-benzisoxazole-3-methanesulfonic acid sodium salt

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt In DMF (N,N-dimethyl-formamide); toluene at 10 - 40℃; for 2h;
Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h;
Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Product distribution / selectivity;		75%
Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt In DMF (N,N-dimethyl-formamide); toluene at 10 - 40℃; for 1.5h;
Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h;
Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Product distribution / selectivity;		74.5%
Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt With triethylamine; trichlorophosphate In 1,2-dichloro-ethane at 77 - 83℃; for 6h;
Stage #2: With ammonia In 1,2-dichloro-ethane at 30 - 60℃;
Multi-step reaction with 2 steps
1: phosgene; N,N-dimethyl-formamide / toluene / 4 h / 25 - 35 °C / Green chemistry
2: ammonia / 1 h / 10 - 15 °C / pH 9-10 / Green chemistry
View Scheme
2-(benzo[d]isoxazol-3-yl)acetic acid
4865-84-3

2-(benzo[d]isoxazol-3-yl)acetic acid

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
Stage #1: 2-(benzo[d]isoxazol-3-yl)acetic acid With chlorosulfonic acid; ethyl acetate In 1,2-dichloro-ethane; toluene at 20 - 80℃; for 2.58333h;
Stage #2: With sodium hydroxide In water; toluene pH=10;
Stage #3: With ammonia; triethylamine; trichlorophosphate more than 3 stages;
((1-(2-fluorophenyl)vinyl)oxy)trimethylsilane
179242-97-8

((1-(2-fluorophenyl)vinyl)oxy)trimethylsilane

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: triethylamine; tris(2,2'-bipyridyl)ruthenium dichloride; sulphamoyl chloride / acetonitrile / 24 h / 20 °C / Schlenk technique; Inert atmosphere; Irradiation
2: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C
3: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux
View Scheme
2-(2-fluorophenyl)-2-oxoethane-1-sulfonamide

2-(2-fluorophenyl)-2-oxoethane-1-sulfonamide

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C
2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux
View Scheme
2'-Fluoroacetophenone
445-27-2

2'-Fluoroacetophenone

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium iodide / acetonitrile / 0.08 h / 20 °C / Inert atmosphere
1.2: 20 °C / Inert atmosphere
2.1: triethylamine; tris(2,2'-bipyridyl)ruthenium dichloride; sulphamoyl chloride / acetonitrile / 24 h / 20 °C / Schlenk technique; Inert atmosphere; Irradiation
3.1: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C
4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux
View Scheme
C8H9FN2O3S

C8H9FN2O3S

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile for 12h; Reflux;52 mg
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

all cis-5,8,11,14,17-eicosapentaenoic acid
10417-94-4

all cis-5,8,11,14,17-eicosapentaenoic acid

C28H36N2O4S
1609132-23-1

C28H36N2O4S

Conditions
ConditionsYield
Stage #1: all cis-5,8,11,14,17-eicosapentaenoic acid With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.5h;
Stage #2: 1,2-benzisoxazole-3-methanesulfonamide In N,N-dimethyl-formamide for 2h;		75%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1,10-Phenanthroline
66-71-7

1,10-Phenanthroline

copper(II) choride dihydrate

copper(II) choride dihydrate

ethanol
64-17-5

ethanol

[CuCl2(zonisamide)(1,10-phenanthroline)EtOH].H2O

[CuCl2(zonisamide)(1,10-phenanthroline)EtOH].H2O

Conditions
ConditionsYield
Stage #1: 1,2-benzisoxazole-3-methanesulfonamide; ethanol With sodium hydroxide
Stage #2: 1,10-Phenanthroline; copper(II) choride dihydrate In water at 70℃; for 6h;		74%
...Expand
2-pyrrolidinon
616-45-5

2-pyrrolidinon

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1-(benzo[d]isoxazol-3-yl)-N-(pyrrolidin-2-ylidene)methanesulfonamide

1-(benzo[d]isoxazol-3-yl)-N-(pyrrolidin-2-ylidene)methanesulfonamide

Conditions
ConditionsYield
With diazoacetic acid ethyl ester; manganese(II) perchlorate hexahydrate In cyclohexane at 90℃; for 12h; chemoselective reaction;70%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1-phenylpyrrolidin-2-one
4641-57-0

1-phenylpyrrolidin-2-one

(E)-1-(benzo[d]isoxazol-3-yl)-N-(1-phenylpyrrolidin-2-ylidene)methanesulfonamide

(E)-1-(benzo[d]isoxazol-3-yl)-N-(1-phenylpyrrolidin-2-ylidene)methanesulfonamide

Conditions
ConditionsYield
With diazoacetic acid ethyl ester; zinc trifluoromethanesulfonate In cyclohexane for 12h; Reflux; stereoselective reaction;66%
morpholine
110-91-8

morpholine

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

(E)-1-(benzo[d]isoxazol-3-yl)-N-(morpholinomethylene)methanesulfonamide

(E)-1-(benzo[d]isoxazol-3-yl)-N-(morpholinomethylene)methanesulfonamide

Conditions
ConditionsYield
With copper(I) bromide In dimethyl sulfoxide at 100℃; for 24h; Schlenk technique; stereoselective reaction;50%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

N-[(1,2-benzisoxazol-3-ylmethyl)sulfonyl]-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methylpyridin-2-yl]piperidine-4-carboxamide

N-[(1,2-benzisoxazol-3-ylmethyl)sulfonyl]-1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methylpyridin-2-yl]piperidine-4-carboxamide

Conditions
ConditionsYield
Stage #1: 1-[3-cyano-5-(5-ethyl-1,3-oxazol-2-yl)-6-methylpyridin-2-yl]piperidine-4-carboxylic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 15h;
Stage #2: 1,2-benzisoxazole-3-methanesulfonamide In N,N-dimethyl-formamide at 20℃; for 20h;		46%
N-methylcyclohexylamine
626-67-5

N-methylcyclohexylamine

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1-(benzo[d]isoxazol-3-yl)-N-(piperidin-1-ylmethylene)methanesulfonamide

1-(benzo[d]isoxazol-3-yl)-N-(piperidin-1-ylmethylene)methanesulfonamide

Conditions
ConditionsYield
With tetra-(n-butyl)ammonium iodide In ethanol at 20℃; for 12h; Electrochemical reaction; Inert atmosphere; regioselective reaction;46%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

A

2-Sulfamoylacetylphenol
74538-97-9

2-Sulfamoylacetylphenol

B

ω-sulfamoyl-2-hydroxyacetophenone imide
81516-47-4

ω-sulfamoyl-2-hydroxyacetophenone imide

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In ethanolA 30%
B 36%
2-pyrrolidinon
616-45-5

2-pyrrolidinon

diazoacetic acid ethyl ester
623-73-4

diazoacetic acid ethyl ester

1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

ethyl 2-(2-(((benzo[d]isoxazol-3-ylmethyl)sulfonyl)imino)pyrrolidin-1-yl)acetate

ethyl 2-(2-(((benzo[d]isoxazol-3-ylmethyl)sulfonyl)imino)pyrrolidin-1-yl)acetate

Conditions
ConditionsYield
With zinc trifluoromethanesulfonate In cyclohexane at 90℃; for 12h;32%
...Expand
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

2-Sulfamoylacetylphenol
74538-97-9

2-Sulfamoylacetylphenol

Conditions
ConditionsYield
With ethanol; 5%-palladium/activated carbon; hydrogen30%
With liver microsomes; oxygen Enzyme kinetics; Further Variations:; Reagents; aerobic or anaerobic conditions; Ring cleavage; Enzymatic reaction;
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate
84379-72-6

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate

C12H16N2O3S

C12H16N2O3S

Conditions
ConditionsYield
With lithium tetrafluoroborate; 12-phenyl-12H-benzo[b]phenothiazine In dichloromethane at 20℃; for 18h; Irradiation;19%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1,3-dioxoisoindolin-2-yl 2-methyl-2-phenylpropanoate

1,3-dioxoisoindolin-2-yl 2-methyl-2-phenylpropanoate

C17H18N2O3S

C17H18N2O3S

Conditions
ConditionsYield
With lithium tetrafluoroborate; 12-phenyl-12H-benzo[b]phenothiazine In ethyl acetate at 20℃; for 18h; Irradiation;15%
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

(benzo[d]isoxazol-3-yl-methanesulfonyl)-carbamic acid ethyl ester
68936-41-4

(benzo[d]isoxazol-3-yl-methanesulfonyl)-carbamic acid ethyl ester

Conditions
ConditionsYield
With potassium carbonate In acetone Heating;
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

acetyl chloride
75-36-5

acetyl chloride

N-acetyl Zonisamide
68936-43-6

N-acetyl Zonisamide

Conditions
ConditionsYield
Heating;
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

2-sulfamoylmethylbenzoxazole
73101-70-9

2-sulfamoylmethylbenzoxazole

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 3 percent / 0.17 h / 170 °C / pyrolysis
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

2-[(E)-Hydroxyimino]-2-(2-hydroxy-phenyl)-ethanesulfonic acid amide
74538-98-0

2-[(E)-Hydroxyimino]-2-(2-hydroxy-phenyl)-ethanesulfonic acid amide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1,2-benzisoxazole-3-methanesulfonic acid sodium salt
73101-64-1

1,2-benzisoxazole-3-methanesulfonic acid sodium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 5percent Na2CO3 / 3 h / 95 °C
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

1,2-benzisoxazole-3-methanesulfonic acid ammonium salt
81534-20-5

1,2-benzisoxazole-3-methanesulfonic acid ammonium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 92 percent / water / 17 h / Heating
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

benzoxazole-2-methanesulfonic acid ammonium salt
81516-49-6

benzoxazole-2-methanesulfonic acid ammonium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 10 percent / 0.17 h / 170 °C / pyrolysis
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

2-(o-hydroxyphenyl)-2-hydroxyiminoethanesulfonic acid ammonium salt
81516-48-5

2-(o-hydroxyphenyl)-2-hydroxyiminoethanesulfonic acid ammonium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 28 percent / 5percent HCl / 1 h / 95 °C
View Scheme
Multi-step reaction with 3 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 89 percent / hydroxylamine / ethanol / 3 h / Heating
3: 10 percent / 5percent Na2CO3 / 3 h / 95 °C
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

3,4-Dihydro-4-oxo-1,2-benzoxathiin-2,2-dioxid
49670-47-5

3,4-Dihydro-4-oxo-1,2-benzoxathiin-2,2-dioxid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 98 percent / 5percent HCl / 16 h / 110 °C
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

A

salicylic acid
69-72-7

salicylic acid

B

o-sulfonbenzoic acid endo-anhydride

o-sulfonbenzoic acid endo-anhydride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 30 percent / H2 / 5percent Pd-C / ethanol
2: 100 percent / 5percent Na2CO3 / 5 h / Heating
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

C-benzo[d]isoxazol-3-yl-N-carbamoyl-methanesulfonamide
68936-42-5

C-benzo[d]isoxazol-3-yl-N-carbamoyl-methanesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / acetone / Heating
2: NH3 / methanol / Ambient temperature
View Scheme
1,2-benzisoxazole-3-methanesulfonamide
68291-97-4

1,2-benzisoxazole-3-methanesulfonamide

C28H37NO5S
1609132-21-9

C28H37NO5S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 5%-palladium/activated carbon; hydrogen; ethanol
2.1: N-ethyl-N,N-diisopropylamine; 1-hydroxy-7-aza-benzotriazole; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.5 h / 20 °C
2.2: 2 h
View Scheme

Zonisamide Specification

The Zonisamide, with the CAS registry number 68291-97-4, is also known as 1-(1,2-Benzoxazol-3-yl)methanesulphonamide. It belongs to the product categories of Anticonvulsant; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals; Sulfur & Selenium Compounds; Calcium channel; Ion channels. This chemical's molecular formula is C8H8N2O3S and molecular weight is 212.23. Its IUPAC name is called 1,2-benzoxazol-3-ylmethanesulfonamide. This chemical's classification codes are Anticonvulsant; Anticonvulsants; Antioxidants; Central Nervous System Agents; Drug / Therapeutic Agent; Protective Agents; Reproductive Effect. This chemical is off-white powder. When you are using this chemical, please be cautious about it. This chemical may cause damage to health. It is harmful if swallowed.

Physical properties of Zonisamide: (1)ACD/LogP: -0.10; (2)ACD/LogD (pH 5.5): -0.1; (3)ACD/LogD (pH 7.4): -0.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21.05; (7)ACD/KOC (pH 7.4): 20.91; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.656; (12)Molar Refractivity: 51.66 cm3; (13)Molar Volume: 140.5 cm3; (14)Surface Tension: 71.1 dyne/cm; (15)Density: 1.509 g/cm3; (16)Flash Point: 230.3 °C; (17)Enthalpy of Vaporization: 71.73 kJ/mol; (18)Boiling Point: 457.2 °C at 760 mmHg; (19)Vapour Pressure: 1.51E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-bromomethyl-1,2-benzo yl different chewing (I), sodium sulfite and POCl3. This reaction will need reagent methanol.

Uses of Zonisamide: it is approved in the United States, United Kingdom, for adjunctive treatment of partial seizures in adults and in Japan for both adjunctive and monotherapy for partial seizures (simple, complex, secondarily generalized), generalized (tonic, tonic-clonic (grand mal), and atypical absence) and combined seizures. It has also been studied for obesity with significant positive effects on body weight and there are three ongoing clinical trials for this indication. It is to be sold under the name Empatic. Zonisamide has been studied for and used as a migraine preventative medication, and has also been shown to be effective in some cases of neuropathic pain. It has also been used off-label by psychiatrists as a mood stabilizer to treat bipolar depression.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
(2)InChI: InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
(3)InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 1gm/kg (1000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: NAUSEA OR VOMITING		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.
monkey LD50 oral > 1gm/kg (1000mg/kg) AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)"

GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: ATAXIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.
mouse LD50 intraperitoneal 699mg/kg (699mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 477, 1980.
mouse LD50 intravenous 816mg/kg (816mg/kg)   Drugs in Japan Vol. -, Pg. 600, 1990.
mouse LD50 oral 1829mg/kg (1829mg/kg)   United States Patent Document. Vol. #4172896,
mouse LD50 subcutaneous 1009mg/kg (1009mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.
rat LD50 intraperitoneal 733mg/kg (733mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 477, 1980.
rat LD50 intravenous 672mg/kg (672mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.
rat LD50 oral 1992mg/kg (1992mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.
rat LD50 subcutaneous 925mg/kg (925mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987.

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