N-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 563535
• Molecular Formular: C11H17ClN2O2S2
• Molecular Mass: 308.84788
• Monoisotopic Mass: 308.04199747
• SMILES: S(=O)(=O)(NC1CCN(Cc2sc(cc2)Cl)CC1)C
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C11H17ClN2O2S2/c1-18(15,16)13-9-4-6-14(7-5-9)8-10-2-3-11(12)17-10/h2-3,9,13H,4-8H2,1H3
• InChIKey: CXUTXDDBBHCIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33447286
• LogD (pH = 7.4): 0.99187225
• Log P: 1.1226279
• Molar Refractivity: 73.8819 cm^3
• Polarizability: 29.988825 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.64
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3