Fluazaindolizine , CAS No.1254304-22-7

CAS: 1254304-22-7 Cat. No.: F1238876 EC Number: 832-861-0 PubChem CID: 46944253

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)Cl)S(=O)(=O)NC(=O)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F
• IUPAC Name: 8-chloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
• InChIKey: PHCCDUCBMCYSNQ-UHFFFAOYSA-N
• INCHI: 1S/C16H10Cl2F3N3O4S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12/h2-7H,1H3,(H,23,25)
• Isomeric SMILES: COC1=CC(=C(C=C1)Cl)S(=O)(=O)NC(=O)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F
• Alternate CAS: 1254304-22-7
• PubChem CID: 46944253
• MeSH Entry Terms: fluazaindolizine

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 Imidazo[1,2-a]pyridines Imidazopyridines Pyridinecarboxamides Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Carbonylimidazoles Chlorobenzenes Aryl chlorides N-substituted imidazoles Vinylogous amides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Imidazopyridine - Pyridinecarboxamide - Benzenesulfonyl group - Imidazo[1,2-a]pyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Halobenzene - Chlorobenzene - Imidazole-4-carbonyl group - Alkyl aryl ether - Pyridine - N-substituted imidazole - Aryl chloride - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic 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: monocarboxylic acid amide - sulfonamide - monochlorobenzenes - aromatic amide - monomethoxybenzene - imidazopyridine - organofluorine pesticide

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: 468.200 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 466.972 Da
• Monoisotopic Mass: 466.972 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 721.000
• 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