4-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 410312
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)S(=O)(=O)N)Cc2c1cccn2
• InChI: InChI=1S/C14H13N3O3S/c15-21(19,20)11-5-3-10(4-6-11)8-17-9-13-12(14(17)18)2-1-7-16-13/h1-7H,8-9H2,(H2,15,19,20)
• InChIKey: ZAPMPHZFIDPCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzenesulfonamide
• Synonyms: 4-[(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21617611
• LogD (pH = 7.4): 0.2161757
• Log P: 0.21676889
• Molar Refractivity: 77.5758 cm^3
• Polarizability: 30.12363 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.51
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3