(5-Methylisoxazol-3-YL)((2-(trifluoromethyl)phenyl)sulfonyl)amine - ≥90% , CAS No.1025797-90-3

CAS: 1025797-90-3 Cat. No.: M1244084 PubChem CID: 3533729

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F
• IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
• InChIKey: FACSKMSBHYGXAG-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N2O3S/c1-7-6-10(15-19-7)16-20(17,18)9-5-3-2-4-8(9)11(12,13)14/h2-6H,1H3,(H,15,16)
• Isomeric SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F
• PubChem CID: 3533729

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: Trifluoromethylbenzenes Benzenesulfonyl compounds Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Isoxazoles Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Imidolactam - Organosulfonic acid amide - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 306.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 306.029 Da
• Monoisotopic Mass: 306.029 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 435.000
• 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