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

• ChemBase ID: 232138
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-4-3-5-12(8-10)16-19(17,18)13-7-6-11(2)14(15)9-13/h3-9,16H,15H2,1-2H3
• InChIKey: GUTAXOCKIUEWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03989626
• PubChem SID: 164288048
• PubChem CID: 3777319

CALCULATED PROPERTIES

• Acid pKa: 7.999465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6573305
• LogD (pH = 7.4): 2.5736752
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.855087 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%