N-(butan-2-yl)-N-cyclopentyl-2-methanesulfonylacetamide

• ChemBase ID: 446627
• Molecular Formular: C12H23NO3S
• Molecular Mass: 261.38092
• Monoisotopic Mass: 261.1398646
• SMILES: C(=O)(CS(=O)(=O)C)N(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CS(=O)(=O)C)C1CCCC1)C
• InChI: InChI=1S/C12H23NO3S/c1-4-10(2)13(11-7-5-6-8-11)12(14)9-17(3,15)16/h10-11H,4-9H2,1-3H3
• InChIKey: ZQFWGPUPHFCNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-cyclopentyl-2-methanesulfonylacetamide
• IUPAC Traditional name: N-cyclopentyl-2-methanesulfonyl-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-N-cyclopentyl-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.530066
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9241915
• LogD (pH = 7.4): 0.89358723
• Log P: 0.92459595
• Molar Refractivity: 68.0888 cm^3
• Polarizability: 27.512323 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: 1.34
• LOG S: -3.3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5