1-(5-Chloro-2-ethoxy-4-methylphenyl)sulfonylimidazole , CAS No.791844-72-9

CAS: 791844-72-9 Cat. No.: C994586 Molecular Weight: 300.760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C(=C1)C)Cl)S(=O)(=O)N2C=CN=C2
• IUPAC Name: 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylimidazole
• InChIKey: AXLKSLCPUQQICM-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN2O3S/c1-3-18-11-6-9(2)10(13)7-12(11)19(16,17)15-5-4-14-8-15/h4-8H,3H2,1-2H3
• Molecular Weight: 300.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenol ethers Phenoxy compounds Alkyl aryl ethers Toluenes Chlorobenzenes N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Organosulfonic acids and derivatives Sulfonyls Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Halobenzene - Alkyl aryl ether - Toluene - Chlorobenzene - N-substituted imidazole - Aryl chloride - Aryl halide - Imidazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azole - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 300.760 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 300.034 Da
• Monoisotopic Mass: 300.034 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 398.000
• 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