2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide

• ChemBase ID: 763647
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(NC(C(=O)NC1(CC1)Cc1ccc(cc1)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H22N2O3S/c1-11-4-6-13(7-5-11)10-15(8-9-15)16-14(18)12(2)17-21(3,19)20/h4-7,12,17H,8-10H2,1-3H3,(H,16,18)
• InChIKey: NQEHWJIMYTVRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide
• IUPAC Traditional name: 2-methanesulfonamido-N-{1-[(4-methylphenyl)methyl]cyclopropyl}propanamide
• Synonyms: N~1~-[1-(4-methylbenzyl)cyclopropyl]-N~2~-(methylsulfonyl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0677906
• LogD (pH = 7.4): 1.0673277
• Log P: 1.0677965
• Molar Refractivity: 81.7706 cm^3
• Polarizability: 32.631866 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.18
• LOG S: -2.47
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5