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

• ChemBase ID: 835339
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O2S/c19-25(23,24)16-8-4-3-7-13(16)15-11-17(21-12-5-1-2-6-12)22-18-14(15)9-10-20-18/h3-4,7-12H,1-2,5-6H2,(H2,19,23,24)(H2,20,21,22)
• InChIKey: JXJPOJPVVWTVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6484628
• LogD (pH = 7.4): 2.8917623
• Log P: 2.896991
• Molar Refractivity: 99.1548 cm^3
• Polarizability: 39.81789 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.81
• LOG S: -4.2
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4