3-fluoro-4-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzene-1-sulfonamide

• ChemBase ID: 592855
• Molecular Formular: C18H20FN5O2S
• Molecular Mass: 389.4471032
• Monoisotopic Mass: 389.13217413
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1c1cc(NC2CCNCC2)nc2c1cc[nH]2)S(=O)(=O)N
• InChI: InChI=1S/C18H20FN5O2S/c19-16-9-12(27(20,25)26)1-2-13(16)15-10-17(23-11-3-6-21-7-4-11)24-18-14(15)5-8-22-18/h1-2,5,8-11,21H,3-4,6-7H2,(H2,20,25,26)(H2,22,23,24)
• InChIKey: IFPHRNIKNZBJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.351059
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0812974
• LogD (pH = 7.4): -1.0871223
• Log P: 0.61214256
• Molar Refractivity: 103.1144 cm^3
• Polarizability: 40.996998 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.33
• LOG S: -3.02
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4