N-{2-[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase ID: 788318
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)c1c(Cl)cccc1C
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-12-6-5-8-15(17)16(12)23(21,22)19-11-4-3-7-14(19)9-10-18-13(2)20/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,18,20)
• InChIKey: KLUOZZSKLJBWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(2-chloro-6-methylphenyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1360505
• LogD (pH = 7.4): 2.1360505
• Log P: 2.1360505
• Molar Refractivity: 91.9265 cm^3
• Polarizability: 36.365097 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.72
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4