N-[5-(1-benzothiophen-7-yl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 560022
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: S(=O)(=O)(Nc1ncc(c2c3sccc3ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)c1cccc2c1scc2
• InChI: InChI=1S/C14H12N2O2S2/c1-20(17,18)16-13-6-5-11(9-15-13)12-4-2-3-10-7-8-19-14(10)12/h2-9H,1H3,(H,15,16)
• InChIKey: BWTBMAAIVBFUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(1-benzothiophen-7-yl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(1-benzothiophen-7-yl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-[5-(1-benzothien-7-yl)pyridin-2-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6418076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2436552
• LogD (pH = 7.4): 2.0771701
• Log P: 2.2464201
• Molar Refractivity: 79.3741 cm^3
• Polarizability: 33.692005 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.58
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2