4-amino-N-(2,4-dichlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 262333
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)Cl)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-8-1-6-12(11(14)7-8)16-19(17,18)10-4-2-9(15)3-5-10/h1-7,16H,15H2
• InChIKey: GXTOSZWQJYNQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12618415
• PubChem SID: 164318243
• PubChem CID: 17608904

CALCULATED PROPERTIES

• Acid pKa: 9.379017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8398695
• LogD (pH = 7.4): 2.836058
• Log P: 2.8400745
• Molar Refractivity: 77.2002 cm^3
• Polarizability: 30.14247 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%