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Benzenamine,4-[(1-pyrrolidinylsulfonyl)methyl]- (334981-10-1)

Identification
Name:Benzenamine,4-[(1-pyrrolidinylsulfonyl)methyl]-
Synonyms:Pyrrolidine,1-[[(4-aminophenyl)methyl]sulfonyl]- (9CI);1-((4-Aminobenzenemethane)sulfonyl)pyrrolidine;
CAS:334981-10-1
Molecular Formula: C11H16N2O2S
Molecular Weight: 240.32
InChI: InChI=1/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
Molecular Structure: (C11H16N2O2S) Pyrrolidine,1-[[(4-aminophenyl)methyl]sulfonyl]- (9CI);1-((4-Aminobenzenemethane)sulfonyl)pyrrolidin...
Properties
Density:1.31
Refractive index:1.618
Appearance:Pale yellow solid
Specification:

The N-[(4-Aminophenyl)-methylsulfonyl]pyryolidine with the CAS number 334981-10-1 is also called Benzenamine,4-[(1-pyrrolidinylsulfonyl)methyl]-. The systematic name is 4-[(pyrrolidin-1-ylsulfonyl)methyl]aniline. Its molecular formula is C11H16N2O2S. The product's category is API intermediates. This chemical is intermediate in the preparation of Almotriptan.

The properties of the chemical are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 2.08; (6)ACD/BCF (pH 7.4): 2.23; (7)ACD/KOC (pH 5.5): 57.71; (8)ACD/KOC (pH 7.4): 61.72; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 64.18 cm3; (15)Molar Volume: 183.1 cm3; (16)Polarizability: 25.44×10-24cm3; (17)Surface Tension: 59.4 dyne/cm; (18)Enthalpy of Vaporization: 69.03 kJ/mol; (19)Vapour Pressure: 9.65×10-8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N1CCCC1)Cc2ccc(N)cc2
(2)InChI: InChI=1/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
(3)InChIKey: VNSKHALYBQZMFW-UHFFFAOYAO

Usage:Intermediate in the preparation of Almotriptan.
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