N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide

• ChemBase ID: 865023
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: n1c(n(c2c1c(ccc2)C)c1cnc(NS(=O)(=O)C)cc1)CCO
• Canonical SMILES: OCCc1nc2c(n1c1ccc(nc1)NS(=O)(=O)C)cccc2C
• InChI: InChI=1S/C16H18N4O3S/c1-11-4-3-5-13-16(11)18-15(8-9-21)20(13)12-6-7-14(17-10-12)19-24(2,22)23/h3-7,10,21H,8-9H2,1-2H3,(H,17,19)
• InChIKey: UVHOOXHRLAUQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{5-[2-(2-hydroxyethyl)-4-methyl-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• Synonyms: N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-benzimidazol-1-yl]pyridin-2-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51858544
• LogD (pH = 7.4): 0.9095228
• Log P: 0.9473136
• Molar Refractivity: 100.6854 cm^3
• Polarizability: 37.14946 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.58
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4