3-methanesulfonamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase ID: 588155
• Molecular Formular: C15H24N2O3S
• Molecular Mass: 312.42766
• Monoisotopic Mass: 312.15076364
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1cc(ccc1)C)C(C)C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCNS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-12(2)17(11-14-7-5-6-13(3)10-14)15(18)8-9-16-21(4,19)20/h5-7,10,12,16H,8-9,11H2,1-4H3
• InChIKey: HWGQCKFJTOIROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-methanesulfonamido-N-[(3-methylphenyl)methyl]propanamide
• Synonyms: N-isopropyl-N-(3-methylbenzyl)-3-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0551088
• LogD (pH = 7.4): 1.0550511
• Log P: 1.0551096
• Molar Refractivity: 84.1844 cm^3
• Polarizability: 33.35136 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.33
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6