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

• ChemBase ID: 358625
• Molecular Formular: C14H13FN4O2S
• Molecular Mass: 320.3420232
• Monoisotopic Mass: 320.0743249
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(nc(c2)NC)[nH]cc3)cc1)F)N
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H13FN4O2S/c1-17-13-7-11(10-4-5-18-14(10)19-13)9-3-2-8(6-12(9)15)22(16,20)21/h2-7H,1H3,(H2,16,20,21)(H2,17,18,19)
• InChIKey: MNNVTKAIFNHFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.467921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4603562
• LogD (pH = 7.4): 1.6779578
• Log P: 1.6849911
• Molar Refractivity: 82.958 cm^3
• Polarizability: 32.83986 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: 2.34
• LOG S: -3.53
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3