N-[2-(2-methanesulfonylacetamido)-4-methylphenyl]pentanamide

• ChemBase ID: 430356
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-4-5-6-14(18)16-12-8-7-11(2)9-13(12)17-15(19)10-22(3,20)21/h7-9H,4-6,10H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: YPRTUTPHUZSMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methanesulfonylacetamido)-4-methylphenyl]pentanamide
• IUPAC Traditional name: N-[2-(2-methanesulfonylacetamido)-4-methylphenyl]pentanamide
• Synonyms: N-(4-methyl-2-{[(methylsulfonyl)acetyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.408589
• LogD (pH = 7.4): 1.401046
• Log P: 1.408686
• Molar Refractivity: 88.379 cm^3
• Polarizability: 33.43516 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -3.33
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7