N,N-dimethyl-2-nitro-1H-imidazole-1-sulfonamide

• ChemBase ID: 292462
• Molecular Formular: C5H8N4O4S
• Molecular Mass: 220.20642
• Monoisotopic Mass: 220.02662576
• SMILES: CN(C)S(=O)(=O)n1ccnc1[N+](=O)[O-]
• Canonical SMILES: CN(S(=O)(=O)n1ccnc1[N+](=O)[O-])C
• InChI: InChI=1S/C5H8N4O4S/c1-7(2)14(12,13)8-4-3-6-5(8)9(10)11/h3-4H,1-2H3
• InChIKey: IKIRODUWLINOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-nitro-1H-imidazole-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-nitroimidazole-1-sulfonamide
• Synonyms: N,N-Dimethyl-2-nitro-1H-imidazole-1-sulfonamide

Database IDs

• CAS Number: 121816-80-6
• PubChem SID: 180677993
• PubChem CID: 14358384

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.71484435
• LogD (pH = 7.4): -0.71484435
• Log P: -0.71484435
• Molar Refractivity: 46.246 cm^3
• Polarizability: 18.32704 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%