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1821-40-5

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Basic Information
CAS No.: 1821-40-5
Name: N-ethyl-4-methyl-N-phenyl-benzenesulfonamide
Article Data: 11
Molecular Structure:
Molecular Structure of 1821-40-5 (N-ethyl-4-methyl-N-phenyl-benzenesulfonamide)
Formula: C15H17NO2S
Molecular Weight: 275.371
Synonyms: p-Toluenesulfonanilide,N-ethyl- (6CI,7CI,8CI);N-Ethyl-N-phenyl-p-toluenesulfonamide;
Density: 1.197 g/cm3
Boiling Point: 404.4 °C at 760 mmHg
Flash Point: 198.4 °C
PSA: 45.76000
LogP: 4.29100
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Specification

The CAS registry number of Benzenesulfonamide,N-ethyl-4-methyl-N-phenyl- is 1821-40-5. This chemical is also named as p-Toluenesulfonanilide, N-ethyl-. In addition, its molecular formula is C15H17NO2S and molecular weight is 275.366. Its systematic name and IUPAC name are the same which is called N-ethyl-4-methyl-N-phenylbenzenesulfonamide.

Physical properties about Benzenesulfonamide,N-ethyl-4-methyl-N-phenyl- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.85; (6)ACD/BCF (pH 7.4): 100.85; (7)ACD/KOC (pH 5.5): 945.91; (8)ACD/KOC (pH 7.4): 945.91; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 78.04 cm3; (14)Molar Volume: 229.8 cm3; (15)Surface Tension: 46.9 dyne/cm; (16)Density: 1.197 g/cm3; (17)Flash Point: 198.4 °C; (18)Enthalpy of Vaporization: 65.58 kJ/mol; (19)Boiling Point: 404.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N(c1ccccc1)CC)c2ccc(cc2)C
(2)InChI: InChI=1/C15H17NO2S/c1-3-16(14-7-5-4-6-8-14)19(17,18)15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3
(3)InChIKey: IXLBWOFLBSGRAP-UHFFFAOYAF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 41, 1953.