N-{2-[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase ID: 492838
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-12-15(17)7-5-8-16(12)23(21,22)19-11-4-3-6-14(19)9-10-18-13(2)20/h5,7-8,14H,3-4,6,9-11H2,1-2H3,(H,18,20)
• InChIKey: OWGDAIXCMMRSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(3-chloro-2-methylphenyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686734
• 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: 36.3386 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: 2.84
• LOG S: -4.24
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4