Product Name

  • Name

    N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-p-toluenesulphonamide

  • EINECS 223-277-1
  • CAS No. 3808-20-6
  • Article Data12
  • CAS DataBase
  • Density 1.35 g/cm3
  • Solubility
  • Melting Point 221℃
  • Formula C21H16N2O4S
  • Boiling Point 587 °C at 760 mmHg
  • Molecular Weight 392.435
  • Flash Point 308.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 3808-20-6 (N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-p-toluenesulphonamide)
  • Hazard Symbols
  • Synonyms N-(2-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl)-p-toluenesulphonamide;Benzenesulfonamide, 4-methyl-N-(2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl)-;4-Methyl-N-(2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl)benzenesulfonamide;
  • PSA 97.65000
  • LogP 5.11800

Synthetic route

2,1-benzisothiazolin-3(1H)-one
40352-87-2

2,1-benzisothiazolin-3(1H)-one

3-tosyl-2,1-benzisothiazolin-3(1H)-one
91859-89-1

3-tosyl-2,1-benzisothiazolin-3(1H)-one

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
In pyridine for 2h; Ambient temperature;95%
4-toluenesulfonyl azide
941-55-9

4-toluenesulfonyl azide

2-phenyl-4H-3,1-benzoxazin-4-one
1022-46-4

2-phenyl-4H-3,1-benzoxazin-4-one

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
With silver hexafluoroantimonate; [RhCl2(p-cymene)]2; copper(II) acetate monohydrate In 1,2-dichloro-ethane for 24h; Inert atmosphere; Reflux; chemoselective reaction;82%
N-(2-formylphenyl)-2-(4-methylphenylsulfonamido)benzamide

N-(2-formylphenyl)-2-(4-methylphenylsulfonamido)benzamide

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
With tert.-butylhydroperoxide; cobalt(II) chloride In acetonitrile for 8h; Reflux;64%
anthranilic acid
118-92-3

anthranilic acid

p-toluenesulfonyl chloride
98-59-9

p-toluenesulfonyl chloride

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
With pyridine at 0 - 20℃;55%
2,1-benzisothiazolin-3(1H)-one
40352-87-2

2,1-benzisothiazolin-3(1H)-one

p-toluenesulfonyl chloride
98-59-9

p-toluenesulfonyl chloride

A

3-tosyl-2,1-benzisothiazolin-3(1H)-one
91859-89-1

3-tosyl-2,1-benzisothiazolin-3(1H)-one

B

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
In pyridine for 1.5h;A 30%
B 32%
...Expand
anthranilic acid
118-92-3

anthranilic acid

2-(Toluene-4-sulfonylamino)-benzoyl chloride
42840-02-8

2-(Toluene-4-sulfonylamino)-benzoyl chloride

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
In pyridine
2,1-benzisothiazolin-3(1H)-one
40352-87-2

2,1-benzisothiazolin-3(1H)-one

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 63 percent / pyridine / 0.5 h
2: 95 percent / pyridine / 2 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: 30 percent / pyridine / 1.5 h
2: 95 percent / pyridine / 2 h / Ambient temperature
View Scheme
p-toluenesulfonyl chloride
98-59-9

p-toluenesulfonyl chloride

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 63 percent / pyridine / 0.5 h
2: 95 percent / pyridine / 2 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: 30 percent / pyridine / 1.5 h
2: 95 percent / pyridine / 2 h / Ambient temperature
View Scheme
anthranil
271-58-9

anthranil

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; cesium acetate / 1,2-dichloro-ethane / 6 h / 80 °C / Inert atmosphere; Sealed tube
2: tert.-butylhydroperoxide; cobalt(II) chloride / acetonitrile / 8 h / Reflux
View Scheme
2-nitro-benzaldehyde
552-89-6

2-nitro-benzaldehyde

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: tin(II) chloride hydrate / ethyl acetate; methanol / 24 h / 20 °C / Inert atmosphere
2: silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; cesium acetate / 1,2-dichloro-ethane / 6 h / 80 °C / Inert atmosphere; Sealed tube
3: tert.-butylhydroperoxide; cobalt(II) chloride / acetonitrile / 8 h / Reflux
View Scheme
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
3808-20-6

4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide

2-({2-[(4-methylbenzene)sulfonamido]benzene}amido)benzoic acid
35889-75-9

2-({2-[(4-methylbenzene)sulfonamido]benzene}amido)benzoic acid

Conditions
ConditionsYield
With water In pyridine for 1h; Heating;

4-Methyl-N-[2-(7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-1,3,5,8-tetraen-9-yl)phenyl]benzenesulfonamide Specification

The 4-Methyl-N-[2-(7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-1,3,5,8-tetraen-9-yl)phenyl]benzenesulfonamide, with the CAS registry number 3808-20-6, is also known as Benzenesulfonamide, 4-methyl-N-(2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl)-. Its EINECS number is 223-277-1. This chemical's molecular formula is C21H16N2O4S and molecular weight is 392.43. What's more, its systematic name is 4-methyl-N-[2-(4-oxo-4H-1,3-benzoxazin-2-yl)phenyl]benzenesulfonamide.

Physical properties of 4-Methyl-N-[2-(7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-1,3,5,8-tetraen-9-yl)phenyl]benzenesulfonamide are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 328.77; (6)ACD/BCF (pH 7.4): 210.28; (7)ACD/KOC (pH 5.5): 2199.4; (8)ACD/KOC (pH 7.4): 1406.68; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 84.42 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 107.04 cm3; (15)Molar Volume: 289 cm3; (16)Polarizability: 42.43×10-24 cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 308.8 °C; (20)Enthalpy of Vaporization: 87.65 kJ/mol; (21)Boiling Point: 587 °C at 760 mmHg; (22)Vapour Pressure: 9.28E-14 mmHg at 25°C.

Preparation: this chemical can be prepared by 1H-benzo[c]isothiazol-3-one and 1-(toluene-4-sulfonyl)-1H-benzo[c]isothiazol-3-one at the ambient temperature. This reaction will need solvent pyridine with the reaction time of 2 hours. The yield is about 95%.

 

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=S(=O)(c1ccc(cc1)C)Nc4ccccc4C\2=N\C(=O)c3c(O/2)cccc3
(2)InChI: InChI=1/C21H16N2O4S/c1-14-10-12-15(13-11-14)28(25,26)23-18-8-4-2-6-16(18)21-22-20(24)17-7-3-5-9-19(17)27-21/h2-13,23H,1H3
(3)InChIKey: LLJQYLKNKHDIOP-UHFFFAOYAD

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