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

• ChemBase ID: 49890
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H13ClN2O2S/c1-9-2-4-10(5-3-9)16-19(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3
• InChIKey: PTVOVKXSMJYJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12737819
• PubChem SID: 162054653
• PubChem CID: 29565452

CALCULATED PROPERTIES

• Acid pKa: 7.9606977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7481067
• LogD (pH = 7.4): 2.6573572
• Log P: 2.7494512
• Molar Refractivity: 77.4366 cm^3
• Polarizability: 29.989916 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false