2-(2-methanesulfonylacetamido)-N-[(3-methylphenyl)methyl]benzamide

• ChemBase ID: 862099
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: S(=O)(=O)(CC(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C18H20N2O4S/c1-13-6-5-7-14(10-13)11-19-18(22)15-8-3-4-9-16(15)20-17(21)12-25(2,23)24/h3-10H,11-12H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MNCQZXGBZMIIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonylacetamido)-N-[(3-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-(2-methanesulfonylacetamido)-N-[(3-methylphenyl)methyl]benzamide
• Synonyms: N-(3-methylbenzyl)-2-{[(methylsulfonyl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.151443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0299952
• LogD (pH = 7.4): 2.0224729
• Log P: 2.030092
• Molar Refractivity: 98.2748 cm^3
• Polarizability: 37.27662 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: 1.71
• LOG S: -4.33
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6