N-{5-[(1E)-pent-1-en-1-yl]pyridin-2-yl}methanesulfonamide

• ChemBase ID: 489642
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(Nc1ncc(/C=C/CCC)cc1)C
• Canonical SMILES: CCC/C=C/c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C11H16N2O2S/c1-3-4-5-6-10-7-8-11(12-9-10)13-16(2,14)15/h5-9H,3-4H2,1-2H3,(H,12,13)/b6-5+
• InChIKey: HESHRXDUFPPSNW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(1E)-pent-1-en-1-yl]pyridin-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{5-[(1E)-pent-1-en-1-yl]pyridin-2-yl}methanesulfonamide
• Synonyms: N-{5-[(1E)-pent-1-en-1-yl]pyridin-2-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7972546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7337089
• LogD (pH = 7.4): 1.6087224
• Log P: 1.7356445
• Molar Refractivity: 65.4596 cm^3
• Polarizability: 25.619173 Å^3
• Polar Surface Area: 59.06 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: 1.92
• LOG S: -2.59
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4