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

• ChemBase ID: 822359
• Molecular Formular: C15H15ClN4O2S
• Molecular Mass: 350.8232
• Monoisotopic Mass: 350.06042442
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc2c(c(c1)Cl)cc[nH]2)N
• Canonical SMILES: Clc1cc(NCCc2ccc(cc2)S(=O)(=O)N)nc2c1cc[nH]2
• InChI: InChI=1S/C15H15ClN4O2S/c16-13-9-14(20-15-12(13)6-8-19-15)18-7-5-10-1-3-11(4-2-10)23(17,21)22/h1-4,6,8-9H,5,7H2,(H2,17,21,22)(H2,18,19,20)
• InChIKey: VUONSLLVNXFRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.43195
• LogD (pH = 7.4): 2.5107458
• Log P: 2.5122428
• Molar Refractivity: 91.7778 cm^3
• Polarizability: 35.48861 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.67
• LOG S: -4.04
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5