3-amino-4-chloro-N-(4-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229475
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-11(14)12(15)7-10/h1-7,16H,15H2
• InChIKey: CQZBFSABYLOURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02696240
• PubChem SID: 164285385
• PubChem CID: 2948663

CALCULATED PROPERTIES

• Acid pKa: 7.8156605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.838208
• LogD (pH = 7.4): 2.71755
• Log P: 2.8400745
• Molar Refractivity: 77.2002 cm^3
• Polarizability: 30.139942 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.529

Product Information

• Purity: 95%