N-(4-amino-2-methylphenyl)-3-methanesulfonylbenzamide

• ChemBase ID: 254394
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c(cc(N)cc2)C)ccc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H16N2O3S/c1-10-8-12(16)6-7-14(10)17-15(18)11-4-3-5-13(9-11)21(2,19)20/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: TVPJTRFAOUIXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-3-methanesulfonylbenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-3-methanesulfonylbenzamide
• Synonyms: N-(4-amino-2-methylphenyl)-3-(methylsulfonyl)benzamide

Database IDs

• MDL Number: MFCD09043026
• PubChem SID: 164310304
• PubChem CID: 16770739

CALCULATED PROPERTIES

• Acid pKa: 12.444121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5795808
• LogD (pH = 7.4): 1.5897989
• Log P: 1.5899346
• Molar Refractivity: 85.3367 cm^3
• Polarizability: 31.826262 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%