3-[4-(4-methylbenzenesulfonamido)phenyl]-3-oxo-N-phenylpropanamide

• ChemBase ID: 107561
• Molecular Formular: C22H20N2O4S
• Molecular Mass: 408.4702
• Monoisotopic Mass: 408.11437813
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1
• InChI: InChI=1S/C22H20N2O4S/c1-16-7-13-20(14-8-16)29(27,28)24-19-11-9-17(10-12-19)21(25)15-22(26)23-18-5-3-2-4-6-18/h2-14,24H,15H2,1H3,(H,23,26)
• InChIKey: ROKUXCPGXCMWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylbenzenesulfonamido)phenyl]-3-oxo-N-phenylpropanamide
• IUPAC Traditional name: 3-[4-(4-methylbenzenesulfonamido)phenyl]-3-oxo-N-phenylpropanamide
• Synonyms: 4(p-TOLUENESULFONYLAMINO)-omega-BENZOYL ACETANILIDE

Database IDs

• PubChem SID: 162106057
• PubChem CID: 3772639

CALCULATED PROPERTIES

• Acid pKa: 7.801059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2024417
• LogD (pH = 7.4): 0.72602147
• Log P: 3.8585103
• Molar Refractivity: 112.9556 cm^3
• Polarizability: 43.320778 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204170

MP Biomedicals Rare Chemical collection