5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide

• ChemBase ID: 324717
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: S(=O)(=O)(c1sc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(s1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H18N4O2S2/c17-24(21,22)15-6-5-13(23-15)12-9-14(19-10-3-1-2-4-10)20-16-11(12)7-8-18-16/h5-10H,1-4H2,(H2,17,21,22)(H2,18,19,20)
• InChIKey: ZNQAZLQAOSHDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
• IUPAC Traditional name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
• Synonyms: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.894717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.716961
• LogD (pH = 7.4): 2.8262234
• Log P: 2.840135
• Molar Refractivity: 95.2046 cm^3
• Polarizability: 38.504158 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: 2.55
• LOG S: -4.02
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4