3-amino-N-(2-chlorophenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229508
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(N2CCCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O2S/c18-14-6-2-3-7-16(14)20-24(22,23)13-8-9-17(15(19)12-13)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,19H2
• InChIKey: SMMGKKGMWHLNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chlorophenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-chlorophenyl)-4-(piperidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2-chloro-phenyl)-4-piperidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704625
• PubChem SID: 164285418
• PubChem CID: 3713455

CALCULATED PROPERTIES

• Acid pKa: 9.320459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1937044
• LogD (pH = 7.4): 3.1898408
• Log P: 3.19444
• Molar Refractivity: 98.966 cm^3
• Polarizability: 37.836567 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%