4-formyl-N,N-dimethyl-1H-imidazole-1-sulfonamide

• ChemBase ID: 75553
• Molecular Formular: C6H9N3O3S
• Molecular Mass: 203.21896
• Monoisotopic Mass: 203.03646216
• SMILES: n1cn(S(=O)(=O)N(C)C)cc1C=O
• Canonical SMILES: O=Cc1ncn(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C6H9N3O3S/c1-8(2)13(11,12)9-3-6(4-10)7-5-9/h3-5H,1-2H3
• InChIKey: BBTZETLXNQDZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-N,N-dimethyl-1H-imidazole-1-sulfonamide
• IUPAC Traditional name: 4-formyl-N,N-dimethylimidazole-1-sulfonamide
• Synonyms: N,N-Dimethyl 4-formyl-1H-imidazole-1-sulphonamide; 1-(N,N-Dimethylsulphamoyl)-1H-imidazole-4-carboxaldehyde 97%

Database IDs

• MDL Number: MFCD09800947
• PubChem SID: 162040471
• PubChem CID: 10397966

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9521844
• LogD (pH = 7.4): -0.952035
• Log P: -0.9520331
• Molar Refractivity: 46.651 cm^3
• Polarizability: 18.552654 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant