2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzene-1-sulfonamide

• ChemBase ID: 542019
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NC)[nH]cc3)cccc1)N
• Canonical SMILES: CNc1cc(c2c(n1)[nH]cc2)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C14H14N4O2S/c1-16-13-8-11(10-6-7-17-14(10)18-13)9-4-2-3-5-12(9)21(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,17,18)
• InChIKey: JWMCUXOTVAGPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
• Synonyms: 2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2638842
• LogD (pH = 7.4): 1.5363461
• Log P: 1.5422893
• Molar Refractivity: 82.7416 cm^3
• Polarizability: 33.176113 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.31
• LOG S: -2.52
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3