N,N-Dimethyl 4,5-diiodo-1H-imidazole-1-sulfonamide - ≥97% , CAS No.198127-92-3

CAS: 198127-92-3 Cat. No.: N182495 Molecular Weight: 427

GRADE & PURITY ≥97%

Synonyms

N,N-Dimethyl-4,5-diiodo-1H-imidazole-1-sulfonamide | AB11326 | 4,5-diiodo-N,N-dimethylimidazole-1-sulfonamide | DTXSID70378425 | AKOS015854005 | 4,5-Diiodo-N,N-dimethyl-1H-imidazole-1-sulfonamide | BS-21914 | FT-0755452 | N,N-Dimethyl 4,5-diiodo-1H-imidaz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N, N-Dimethyl-4, 5-diiodo-1H-imidazole-1-sulfonamide | AB11326 | 4, 5-diiodo-N, N-dimethylimidazole-1-sulfonamide | DTXSID70378425 | AKOS015854005 | 4, 5-Diiodo-N, N-dimethyl-1H-imidazole-1-sulfonamide | BS-21914 | FT-0755452 | N, N-Dimethyl 4, 5-diiodo-1H-imidaz

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)N1C=NC(=C1I)I
• IUPAC Name: 4,5-diiodo-N,N-dimethylimidazole-1-sulfonamide
• InChIKey: BRCLUKJLHQKEGH-UHFFFAOYSA-N
• INCHI: 1S/C5H7I2N3O2S/c1-9(2)13(11,12)10-3-8-4(6)5(10)7/h3H,1-2H3
• Isomeric SMILES: CN(C)S(=O)(=O)N1C=NC(=C1I)I
• Molecular Weight: 427
• Reaxy-Rn: 7812745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7812745&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-sulfamoyl-1,2,3-triazoles
• Alternative Parents: N-substituted imidazoles Aryl iodides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-sulfamoyl-1,2,3-triazole - Aryl halide - Aryl iodide - N-substituted imidazole - Imidazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-sulfamoyl-1,2,3-triazoles. These are compounds containing a 1,2,3-triazole that carries a sulfamoyl group at the 1-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 427.000 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 426.835 Da
• Monoisotopic Mass: 426.835 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1