4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 667619
• Molecular Formular: C13H11FN4O2S
• Molecular Mass: 306.3154432
• Monoisotopic Mass: 306.05867483
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(nc(c2)N)[nH]cc3)cc1)F)N
• Canonical SMILES: Nc1cc(c2ccc(cc2F)S(=O)(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H11FN4O2S/c14-11-5-7(21(16,19)20)1-2-8(11)10-6-12(15)18-13-9(10)3-4-17-13/h1-6H,(H3,15,17,18)(H2,16,19,20)
• InChIKey: WHYXQWBMNOCQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-fluorobenzenesulfonamide
• Synonyms: 4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.468187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0916157
• LogD (pH = 7.4): 1.3746712
• Log P: 1.3832871
• Molar Refractivity: 77.4646 cm^3
• Polarizability: 31.003904 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.19
• LOG S: -3.3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 2