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

• ChemBase ID: 229476
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-9-6-5-8(7-11(9)15)19(17,18)16-12-4-2-1-3-10(12)14/h1-7,16H,15H2
• InChIKey: VSCICOOOPVMZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02696243
• PubChem SID: 164285386
• PubChem CID: 3614475

CALCULATED PROPERTIES

• Acid pKa: 8.872098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8398998
• LogD (pH = 7.4): 2.827338
• Log P: 2.8400745
• Molar Refractivity: 77.2002 cm^3
• Polarizability: 30.1567 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%