3-amino-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 229489
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C14H16N2O3S/c1-10-3-8-13(9-14(10)15)20(17,18)16-11-4-6-12(19-2)7-5-11/h3-9,16H,15H2,1-2H3
• InChIKey: SZJVOHNKYCSZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
• Synonyms: 3-Amino-N-(4-methoxy-phenyl)-4-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701335
• PubChem SID: 164285399
• PubChem CID: 3526757

CALCULATED PROPERTIES

• Acid pKa: 8.2046385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9867653
• LogD (pH = 7.4): 1.9321698
• Log P: 1.9877353
• Molar Refractivity: 79.095 cm^3
• Polarizability: 30.617981 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%