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

• ChemBase ID: 843433
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NCCO)[nH]cc3)cccc1)N
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O3S/c16-23(21,22)13-4-2-1-3-10(13)12-9-14(17-7-8-20)19-15-11(12)5-6-18-15/h1-6,9,20H,7-8H2,(H2,16,21,22)(H2,17,18,19)
• InChIKey: WMUXFUIGYLVKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012455
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.59887785
• LogD (pH = 7.4): 0.84684753
• Log P: 0.8521872
• Molar Refractivity: 89.0339 cm^3
• Polarizability: 35.636036 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.54
• LOG S: -2.08
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5