2H-pyrazolo[3,4-b]pyridine-3-sulfonamide

• ChemBase ID: 275996
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: c1(S(=O)(=O)N)c2c(n[nH]1)nccc2
• Canonical SMILES: NS(=O)(=O)c1[nH]nc2c1cccn2
• InChI: InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-2-1-3-8-5(4)9-10-6/h1-3H,(H2,7,11,12)(H,8,9,10)
• InChIKey: OIEVYXJJRILWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
• IUPAC Traditional name: 2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
• Synonyms: 2H-pyrazolo[3,4-b]pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD19382002
• PubChem SID: 164331906
• PubChem CID: 54593956

CALCULATED PROPERTIES

• Acid pKa: 7.7290382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54708165
• LogD (pH = 7.4): -0.7065522
• Log P: -0.5445892
• Molar Refractivity: 46.6507 cm^3
• Polarizability: 18.470219 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%