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

• ChemBase ID: 74765
• Molecular Formular: C5H8IN3O2S
• Molecular Mass: 301.10539
• Monoisotopic Mass: 300.93819551
• SMILES: n1(S(=O)(=O)N(C)C)cc(nc1)I
• Canonical SMILES: Ic1ncn(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C5H8IN3O2S/c1-8(2)12(10,11)9-3-5(6)7-4-9/h3-4H,1-2H3
• InChIKey: HSJHNZMKMJPPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135773-25-0
• MDL Number: MFCD02179543
• PubChem SID: 162039683
• PubChem CID: 2773390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3795269
• LogD (pH = 7.4): -0.3775715
• Log P: -0.37754646
• Molar Refractivity: 53.5228 cm^3
• Polarizability: 21.73842 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%