1-(propan-2-yl)-1H-imidazole-4-sulfonamide

• ChemBase ID: 243279
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: c1(S(=O)(=O)N)ncn(c1)C(C)C
• Canonical SMILES: CC(n1cnc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C6H11N3O2S/c1-5(2)9-3-6(8-4-9)12(7,10)11/h3-5H,1-2H3,(H2,7,10,11)
• InChIKey: DEJLCHRMKBBNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: 1-isopropylimidazole-4-sulfonamide
• Synonyms: 1-(propan-2-yl)-1H-imidazole-4-sulfonamide

Database IDs

• MDL Number: MFCD22578638
• PubChem SID: 164299189
• PubChem CID: 71757215

CALCULATED PROPERTIES

• Acid pKa: 8.724482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05127062
• LogD (pH = 7.4): 0.034409113
• Log P: 0.052323136
• Molar Refractivity: 45.5483 cm^3
• Polarizability: 17.964392 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%