3-(3,5-dimethylphenyl)-N-(2-methanesulfonylethyl)propanamide

• ChemBase ID: 829503
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: S(=O)(=O)(CCNC(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H21NO3S/c1-11-8-12(2)10-13(9-11)4-5-14(16)15-6-7-19(3,17)18/h8-10H,4-7H2,1-3H3,(H,15,16)
• InChIKey: QKFDTUYTDRDITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-N-(2-methanesulfonylethyl)propanamide
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-N-(2-methanesulfonylethyl)propanamide
• Synonyms: 3-(3,5-dimethylphenyl)-N-[2-(methylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1788315
• LogD (pH = 7.4): 1.1788316
• Log P: 1.1788316
• Molar Refractivity: 76.8353 cm^3
• Polarizability: 30.29469 Å^3
• Polar Surface Area: 63.24 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: 1.34
• LOG S: -2.41
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 6