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Name |
4-Methyl-N-[2-(7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-1,3,5,8-tetraen-9-yl)phenyl]benzenesulfonamide |
EINECS | 223-277-1 |
CAS No. | 3808-20-6 | Density | 1.35 g/cm3 |
PSA | 97.65000 | LogP | 5.11800 |
Solubility | N/A | Melting Point |
221℃ |
Formula | C21H16N2O4S | Boiling Point | 587 °C at 760 mmHg |
Molecular Weight | 392.435 | Flash Point | 308.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 12 |
2,1-benzisothiazolin-3(1H)-one
3-tosyl-2,1-benzisothiazolin-3(1H)-one
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
In pyridine for 2h; Ambient temperature; | 95% |
4-toluenesulfonyl azide
2-phenyl-4H-3,1-benzoxazin-4-one
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
With silver hexafluoroantimonate; [RhCl2(p-cymene)]2; copper(II) acetate monohydrate In 1,2-dichloro-ethane for 24h; Inert atmosphere; Reflux; chemoselective reaction; | 82% |
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
With tert.-butylhydroperoxide; cobalt(II) chloride In acetonitrile for 8h; Reflux; | 64% |
anthranilic acid
p-toluenesulfonyl chloride
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
With pyridine at 0 - 20℃; | 55% |
2,1-benzisothiazolin-3(1H)-one
p-toluenesulfonyl chloride
A
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
Conditions | Yield |
---|---|
In pyridine for 1.5h; | A 30% B 32% |
anthranilic acid
2-(Toluene-4-sulfonylamino)-benzoyl chloride
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
In pyridine |
2,1-benzisothiazolin-3(1H)-one
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
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
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
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
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
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
4-methyl-N-(2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)phenyl)benzenesulfonamide
Conditions | Yield |
---|---|
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 |
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