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

• ChemBase ID: 279509
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)Cl)Nc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-9-3-1-2-4-11(9)16-19(17,18)12-6-5-8(15)7-10(12)14/h1-7,16H,15H2
• InChIKey: WLGLMOOOFGAYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12736026
• PubChem SID: 164335419
• PubChem CID: 28551168

CALCULATED PROPERTIES

• Acid pKa: 8.756433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8398075
• LogD (pH = 7.4): 2.8235428
• Log P: 2.8400745
• Molar Refractivity: 77.2002 cm^3
• Polarizability: 30.175386 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%