4-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)benzene-1-sulfonamide

• ChemBase ID: 529343
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: S(=O)(=O)(c1ccc(CCN2C(=O)c3c(C2)nccc3)cc1)N
• Canonical SMILES: O=C1N(CCc2ccc(cc2)S(=O)(=O)N)Cc2c1cccn2
• InChI: InChI=1S/C15H15N3O3S/c16-22(20,21)12-5-3-11(4-6-12)7-9-18-10-14-13(15(18)19)2-1-8-17-14/h1-6,8H,7,9-10H2,(H2,16,20,21)
• InChIKey: KFCJSDTWDCTBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)benzenesulfonamide
• Synonyms: 4-[2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.504834
• LogD (pH = 7.4): 0.50484574
• Log P: 0.5054301
• Molar Refractivity: 82.3308 cm^3
• Polarizability: 31.95806 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -2.89
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4