2-(2-methanesulfonylacetamido)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 494251
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: S(=O)(=O)(CC(=O)Nc1c(C(=O)NCc2ncccc2)cccc1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H17N3O4S/c1-24(22,23)11-15(20)19-14-8-3-2-7-13(14)16(21)18-10-12-6-4-5-9-17-12/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: KXQPRPNWVLTKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonylacetamido)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2-methanesulfonylacetamido)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 2-{[(methylsulfonyl)acetyl]amino}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.151444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36240357
• LogD (pH = 7.4): 0.37261966
• Log P: 0.38047007
• Molar Refractivity: 90.5545 cm^3
• Polarizability: 34.64866 Å^3
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -2.54
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 6