N-[(2-chlorophenyl)methyl]-2-methanesulfonyl-N-(propan-2-yl)acetamide

• ChemBase ID: 564271
• Molecular Formular: C13H18ClNO3S
• Molecular Mass: 303.80492
• Monoisotopic Mass: 303.06959212
• SMILES: S(=O)(=O)(CC(=O)N(Cc1c(Cl)cccc1)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CS(=O)(=O)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C13H18ClNO3S/c1-10(2)15(13(16)9-19(3,17)18)8-11-6-4-5-7-12(11)14/h4-7,10H,8-9H2,1-3H3
• InChIKey: NOUMCSGZTPTUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-methanesulfonyl-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-isopropyl-2-methanesulfonylacetamide
• Synonyms: N-(2-chlorobenzyl)-N-isopropyl-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.526312
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3754815
• LogD (pH = 7.4): 1.3446211
• Log P: 1.3758895
• Molar Refractivity: 76.569 cm^3
• Polarizability: 30.511976 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.96
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5