2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 246648
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: S(=O)(=O)(c1c(Cn2cncc2)cccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1Cn1cncc1
• InChI: InChI=1S/C10H11N3O2S/c11-16(14,15)10-4-2-1-3-9(10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H2,11,14,15)
• InChIKey: DCUOUQMADVUCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)benzenesulfonamide
• Synonyms: 2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonamide

Database IDs

• PubChem SID: 164302558
• PubChem CID: 71758042

CALCULATED PROPERTIES

• Acid pKa: 10.2593355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11916579
• LogD (pH = 7.4): 0.34490508
• Log P: 0.40895575
• Molar Refractivity: 60.68 cm^3
• Polarizability: 23.799843 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%