2-methanesulfonyl-N-[3-(2-phenylacetamido)phenyl]acetamide

• ChemBase ID: 752655
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: S(=O)(=O)(CC(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1)C
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C17H18N2O4S/c1-24(22,23)12-17(21)19-15-9-5-8-14(11-15)18-16(20)10-13-6-3-2-4-7-13/h2-9,11H,10,12H2,1H3,(H,18,20)(H,19,21)
• InChIKey: QRGIOGXVUKWBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-[3-(2-phenylacetamido)phenyl]acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-[3-(2-phenylacetamido)phenyl]acetamide
• Synonyms: 2-(methylsulfonyl)-N-{3-[(phenylacetyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.160173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1398364
• LogD (pH = 7.4): 1.1324623
• Log P: 1.1399313
• Molar Refractivity: 94.2308 cm^3
• Polarizability: 35.716946 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -3.19
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6