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

• ChemBase ID: 291333
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: O=S(=O)(c1cccc(N)c1)Nc1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H14N2O2S/c1-10-5-7-12(8-6-10)15-18(16,17)13-4-2-3-11(14)9-13/h2-9,15H,14H2,1H3
• InChIKey: KRJUKEJXSNPJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 372096-56-5
• MDL Number: MFCD09736859
• PubChem SID: 180676864
• PubChem CID: 16790084

CALCULATED PROPERTIES

• Acid pKa: 7.9548435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1437662
• LogD (pH = 7.4): 2.0522192
• Log P: 2.1454065
• Molar Refractivity: 72.6318 cm^3
• Polarizability: 28.090534 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%