N-[5-(2H-1,3-benzodioxol-5-yl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 634360
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S(=O)(=O)(Nc1ncc(c2cc3c(OCO3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O4S/c1-20(16,17)15-13-5-3-10(7-14-13)9-2-4-11-12(6-9)19-8-18-11/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: YCBVGPHAHPQNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2H-1,3-benzodioxol-5-yl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(2H-1,3-benzodioxol-5-yl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-[5-(1,3-benzodioxol-5-yl)pyridin-2-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7220807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99132895
• LogD (pH = 7.4): 0.84741485
• Log P: 0.9936289
• Molar Refractivity: 71.8009 cm^3
• Polarizability: 29.995274 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.53
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 2