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

• ChemBase ID: 531584
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NCCOC)[nH]cc3)cccc1)N
• Canonical SMILES: COCCNc1cc(c2c(n1)[nH]cc2)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O3S/c1-23-9-8-18-15-10-13(12-6-7-19-16(12)20-15)11-4-2-3-5-14(11)24(17,21)22/h2-7,10H,8-9H2,1H3,(H2,17,21,22)(H2,18,19,20)
• InChIKey: JIZDNPMNPGISMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012456
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.242043
• LogD (pH = 7.4): 1.489975
• Log P: 1.4953138
• Molar Refractivity: 93.7851 cm^3
• Polarizability: 37.549744 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.5
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6