N-methyl-1H-imidazole-4-sulfonamide

• ChemBase ID: 275000
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: S(=O)(=O)(c1nc[nH]c1)NC
• Canonical SMILES: CNS(=O)(=O)c1nc[nH]c1
• InChI: InChI=1S/C4H7N3O2S/c1-5-10(8,9)4-2-6-3-7-4/h2-3,5H,1H3,(H,6,7)
• InChIKey: OQUFDFYYYYSGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: N-methyl-1H-imidazole-4-sulfonamide
• Synonyms: N-methyl-1H-imidazole-4-sulfonamide

Database IDs

• MDL Number: MFCD18839048
• PubChem SID: 164330910
• PubChem CID: 54164638

CALCULATED PROPERTIES

• Acid pKa: 8.712483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.722599
• LogD (pH = 7.4): -0.7395797
• Log P: -0.72105986
• Molar Refractivity: 36.3809 cm^3
• Polarizability: 14.405628 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%