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

• ChemBase ID: 229507
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCCC1
• InChI: InChI=1S/C17H20ClN3O2S/c18-13-4-6-14(7-5-13)20-24(22,23)15-8-9-17(16(19)12-15)21-10-2-1-3-11-21/h4-9,12,20H,1-3,10-11,19H2
• InChIKey: INCDAIWATSOPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02700606
• PubChem SID: 164285417
• PubChem CID: 3828938

CALCULATED PROPERTIES

• Acid pKa: 8.350872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1932156
• LogD (pH = 7.4): 3.1538439
• Log P: 3.19444
• Molar Refractivity: 98.966 cm^3
• Polarizability: 37.819332 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 42°C
• Hydrophobicity(logP): 4.034

Product Information

• Purity: 95%