3-amino-N-(2,5-dichlorophenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229608
• Molecular Formular: C17H19Cl2N3O2S
• Molecular Mass: 400.32266
• Monoisotopic Mass: 399.05750322
• SMILES: S(=O)(=O)(Nc1cc(ccc1Cl)Cl)c1cc(c(N2CCCCC2)cc1)N
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCCC1)Cl
• InChI: InChI=1S/C17H19Cl2N3O2S/c18-12-4-6-14(19)16(10-12)21-25(23,24)13-5-7-17(15(20)11-13)22-8-2-1-3-9-22/h4-7,10-11,21H,1-3,8-9,20H2
• InChIKey: XPWXZANQKVUZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dichlorophenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2,5-dichlorophenyl)-4-(piperidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2,5-dichloro-phenyl)-4-piperidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708763
• PubChem SID: 164285518
• PubChem CID: 5100312

CALCULATED PROPERTIES

• Acid pKa: 9.20847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7977607
• LogD (pH = 7.4): 3.792547
• Log P: 3.7984846
• Molar Refractivity: 103.7708 cm^3
• Polarizability: 39.740906 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.256

Product Information

• Purity: 95%