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

• ChemBase ID: 229520
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: S(=O)(=O)(c1c(N2CCCCC2)ccc(c1)N)Nc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1Cl)N1CCCCC1
• InChI: InChI=1S/C17H20ClN3O2S/c18-14-6-2-3-7-15(14)20-24(22,23)17-12-13(19)8-9-16(17)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,19H2
• InChIKey: LNGLAVNYIGVDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2-chlorophenyl)-2-(piperidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(2-chlorophenyl)-2-(piperidin-1-yl)benzenesulfonamide
• Synonyms: 5-Amino-N-(2-chloro-phenyl)-2-piperidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02706748
• PubChem SID: 164285430
• PubChem CID: 3767555

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.1833918
• LogD (pH = 7.4): 3.1780381
• Log P: 3.19444
• Molar Refractivity: 98.966 cm^3
• Polarizability: 37.83747 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.763618
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%