Product Name

  • Name

    o-Carbomethoxybenzyl sulfonamide

  • EINECS 419-010-5
  • CAS No. 112941-26-1
  • Article Data4
  • CAS DataBase
  • Density 1.361 g/cm3
  • Solubility
  • Melting Point 100 °C
  • Formula C9H11NO4S
  • Boiling Point 429.8 °C at 760 mmHg
  • Molecular Weight 229.257
  • Flash Point 213.7 °C
  • Transport Information
  • Appearance white crystal
  • Safety
  • Risk Codes  Xi:;
  • Molecular Structure Molecular Structure of 112941-26-1 (o-Carbomethoxybenzyl sulfonamide)
  • Hazard Symbols IrritantXi
  • Synonyms 2-(Methoxycarbonyl)benzylsulfonamide;Methyl 2-[(aminosulfonyl)methyl]benzoate;[2-(Methoxycarbonyl)phenyl]methanesulfonamide;
  • PSA 94.84000
  • LogP 2.04280

Synthetic route

2-(Chlorosulfonylmethyl)benzoic acid methyl ester
103342-27-4

2-(Chlorosulfonylmethyl)benzoic acid methyl ester

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

Conditions
ConditionsYield
With ammonia; acetic acid In 1,2-dichloro-benzene at 10 - 50℃; for 5h; Temperature;95%
Multi-step reaction with 2 steps
1: 440 mg / ethyl acetate / 3 h / 0 - 20 °C
2: 255 mg / trifluoroacetic acid / 3 h / 20 °C
View Scheme
2-(tert-butylsulfamoyl-methyl)-benzoic acid methyl ester
415916-11-9

2-(tert-butylsulfamoyl-methyl)-benzoic acid methyl ester

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

Conditions
ConditionsYield
With trifluoroacetic acid at 20℃; for 3h;255 mg
ortho-methylbenzoic acid
118-90-1

ortho-methylbenzoic acid

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 2,2'-azobis(isobutyronitrile); thionyl chloride / 1,2-dichloro-ethane / 4 h / 60 °C
2: sulfuric acid / 6 h / 80 °C
3: sodium thiosulfate / water / 3 h / 70 °C
4: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C
5: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C
View Scheme
2-(chloromethyl)benzoic acid
85888-81-9

2-(chloromethyl)benzoic acid

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sulfuric acid / 6 h / 80 °C
2: sodium thiosulfate / water / 3 h / 70 °C
3: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C
4: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C
View Scheme
o-(chloromethyl)benzoic acid methyl ester
34040-62-5

o-(chloromethyl)benzoic acid methyl ester

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium thiosulfate / water / 3 h / 70 °C
2: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C
3: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C
View Scheme
tert-butyldimethylsilyl chloride
18162-48-6

tert-butyldimethylsilyl chloride

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

methyl 2-((N-(tert-butyldimethylsilyl)sulfamoyl)methyl)benzoate

methyl 2-((N-(tert-butyldimethylsilyl)sulfamoyl)methyl)benzoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 24h;100%
1-[3-cyano-5-(ethoxycarbonyl)-6-methylpyridine-2-yl]azetidine-3-carboxylic acid
898227-90-2

1-[3-cyano-5-(ethoxycarbonyl)-6-methylpyridine-2-yl]azetidine-3-carboxylic acid

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

5-cyano-6-[3-(2-methoxycarbonyl-phenylmethanesulfonylaminocarbonyl)-azetidin-1-yl]-2-methyl-nicotinic acid ethyl ester

5-cyano-6-[3-(2-methoxycarbonyl-phenylmethanesulfonylaminocarbonyl)-azetidin-1-yl]-2-methyl-nicotinic acid ethyl ester

Conditions
ConditionsYield
With triethylamine; HATU In N,N-dimethyl-formamide at 20℃;50%
succinic acid anhydride
108-30-5

succinic acid anhydride

methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

4-({[2-(methoxycarbonyl)benzyl]sulfonyl}amino)-4-oxobutanoic acid

4-({[2-(methoxycarbonyl)benzyl]sulfonyl}amino)-4-oxobutanoic acid

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 22℃; for 2h;100 mg
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

4,6-dimethoxy-2-isothiocyanatopyrimidine
110860-38-3

4,6-dimethoxy-2-isothiocyanatopyrimidine

N-(2-Methoxycarbonylbenzyl)sulfonyl-N'-(4,6-dimethoxy-2-pyrimidinyl) thiourea

N-(2-Methoxycarbonylbenzyl)sulfonyl-N'-(4,6-dimethoxy-2-pyrimidinyl) thiourea

Conditions
ConditionsYield
With potassium carbonate In water; acetone
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

2-[(Aminosulfonyl)methyl]benzoic acid hydrazide

2-[(Aminosulfonyl)methyl]benzoic acid hydrazide

Conditions
ConditionsYield
With hydrazine hydrate In ethanol; water
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

methyl 2-((N'-(tert-butyldimethylsilyl)sulfamidimidoyl)methyl)benzoate

methyl 2-((N'-(tert-butyldimethylsilyl)sulfamidimidoyl)methyl)benzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triethylamine / dichloromethane / 24 h / 20 °C
2: dichlorotriphenylphosphorane; 2,6-dimethylpyridine / dichloromethane; chloroform / 0 - 20 °C / Inert atmosphere
View Scheme
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

2-((tert-butyldimethylsilyl)imino)-2,3-dihydro-2λ4-benzo[d][1,2]thiazin-4(1H)-one 2-oxide

2-((tert-butyldimethylsilyl)imino)-2,3-dihydro-2λ4-benzo[d][1,2]thiazin-4(1H)-one 2-oxide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: triethylamine / dichloromethane / 24 h / 20 °C
2: dichlorotriphenylphosphorane; 2,6-dimethylpyridine / dichloromethane; chloroform / 0 - 20 °C / Inert atmosphere
3: sodium methylate / methanol / 1 h / 0 °C / Inert atmosphere
View Scheme
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

2-imino-2,3-dihydro-2λ4-benzo[d][1,2]thiazin-4(1H)-one 2-oxide

2-imino-2,3-dihydro-2λ4-benzo[d][1,2]thiazin-4(1H)-one 2-oxide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethylamine / dichloromethane / 24 h / 20 °C
2: dichlorotriphenylphosphorane; 2,6-dimethylpyridine / dichloromethane; chloroform / 0 - 20 °C / Inert atmosphere
3: sodium methylate / methanol / 1 h / 0 °C / Inert atmosphere
4: hydrogenchloride / methanol; water / 0.33 h / 0 °C
View Scheme
methyl 2-[(aminosulfonyl)methyl]benzoate
112941-26-1

methyl 2-[(aminosulfonyl)methyl]benzoate

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-oxido-4-oxo-3,4-dihydro-1H-2λ4-benzo[d][1,2]thiazin-2-ylidene)urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-oxido-4-oxo-3,4-dihydro-1H-2λ4-benzo[d][1,2]thiazin-2-ylidene)urea

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: triethylamine / dichloromethane / 24 h / 20 °C
2.1: dichlorotriphenylphosphorane; 2,6-dimethylpyridine / dichloromethane; chloroform / 0 - 20 °C / Inert atmosphere
3.1: sodium methylate / methanol / 1 h / 0 °C / Inert atmosphere
4.1: hydrogenchloride / methanol; water / 0.33 h / 0 °C
5.1: sodium hydride / tetrahydrofuran; mineral oil / 1 h / 0 °C / Inert atmosphere
5.2: 2 h / 20 °C
View Scheme

o-Carbomethoxybenzyl sulfonamide Specification

This chemical is called Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester, and its systematic name is methyl 2-(sulfamoylmethyl)benzoate. With the molecular formula of C9H11NO4S, its product categories are Esters; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het.The CAS registry number of this chemical is 112941-26-1. In addition, this chemical is soluble in acetonitrile, but insoluble in water.

Other characteristics of the Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester can be summarised as followings: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.33; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 42.77; (8)ACD/KOC (pH 7.4): 42.7; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 94.84 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.93 cm3; (15)Molar Volume: 168.3 cm3; (16)Polarizability: 21.77×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 213.7 °C; (20)Enthalpy of Vaporization: 68.51 kJ/mol; (21)Boiling Point: 429.8 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-07 mmHg at 25°C.

Production method of this chemical: Add benzene, toluene to the reactor, stirring it. Then add o-methoxy carbonyl benzyl chloride to cool the temperature below 10 °C for 3 hours. Finally, with washing, filtration and drying, you can get the finished product.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(N)(=O)Cc1ccccc1C(=O)OC
2.InChI: InChI=1/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
3.InChIKey:DBOUFTHAEAVMJC-UHFFFAOYAI

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