4,5-diiodo-N,N-dimethyl-1H-imidazole-1-sulfonamide

• ChemBase ID: 74764
• Molecular Formular: C5H7I2N3O2S
• Molecular Mass: 427.00192
• Monoisotopic Mass: 426.83484348
• SMILES: n1(S(=O)(=O)N(C)C)c(c(nc1)I)I
• Canonical SMILES: CN(S(=O)(=O)n1cnc(c1I)I)C
• InChI: InChI=1S/C5H7I2N3O2S/c1-9(2)13(11,12)10-3-8-4(6)5(10)7/h3H,1-2H3
• InChIKey: BRCLUKJLHQKEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diiodo-N,N-dimethyl-1H-imidazole-1-sulfonamide
• IUPAC Traditional name: 4,5-diiodo-N,N-dimethylimidazole-1-sulfonamide
• Synonyms: N,N-Dimethyl 4,5-Diiodo-1H-imidazole-1-sulphonamide; n,n-dimethyl-4,5-diiodo-1h-imidazole-1-sulfonamide

Database IDs

• CAS Number: 198127-92-3
• MDL Number: MFCD02179532
• PubChem SID: 162039682
• PubChem CID: 2773386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0769218
• LogD (pH = 7.4): 1.0771736
• Log P: 1.0771768
• Molar Refractivity: 65.1842 cm^3
• Polarizability: 27.379286 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%