3-amino-N-(4-chlorophenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229503
• Molecular Formular: C16H18ClN3O2S
• Molecular Mass: 351.85102
• Monoisotopic Mass: 351.08082551
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCC1
• InChI: InChI=1S/C16H18ClN3O2S/c17-12-3-5-13(6-4-12)19-23(21,22)14-7-8-16(15(18)11-14)20-9-1-2-10-20/h3-8,11,19H,1-2,9-10,18H2
• InChIKey: FDNALNJNGIYCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)-4-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(4-chloro-phenyl)-4-pyrrolidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708221
• PubChem SID: 164285413
• PubChem CID: 5177806

CALCULATED PROPERTIES

• Acid pKa: 8.350867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7490118
• LogD (pH = 7.4): 2.709281
• Log P: 2.7498713
• Molar Refractivity: 94.365 cm^3
• Polarizability: 35.98352 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%