3-amino-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide

• ChemBase ID: 286248
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: S(=O)(=O)(Nc1c[nH]nc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1c[nH]nc1
• InChI: InChI=1S/C9H10N4O2S/c10-7-2-1-3-9(4-7)16(14,15)13-8-5-11-12-6-8/h1-6,13H,10H2,(H,11,12)
• InChIKey: CSPMGNXUVSHZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(1H-pyrazol-4-yl)benzenesulfonamide
• Synonyms: 3-amino-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12133626
• PubChem SID: 180671779
• PubChem CID: 43539765

CALCULATED PROPERTIES

• Acid pKa: 6.692018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0879545
• LogD (pH = 7.4): -0.6502605
• Log P: -0.06383086
• Molar Refractivity: 61.278 cm^3
• Polarizability: 23.193558 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%