N-Methyl-4-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzenesulfonamide - ≥95% , CAS No.952183-74-3

CAS: 952183-74-3 Cat. No.: N1008681 Molecular Weight: 332.3 PubChem CID: 24213848

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNS(=O)(=O)C1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
• IUPAC Name: N-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzenesulfonamide
• InChIKey: KNTFERUGZAZTRW-UHFFFAOYSA-N
• INCHI: 1S/C13H11F3N2O3S/c1-17-22(19,20)11-5-3-10(4-6-11)21-12-7-2-9(8-18-12)13(14,15)16/h2-8,17H,1H3
• Isomeric SMILES: CNS(=O)(=O)C1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
• PubChem CID: 24213848
• Molecular Weight: 332.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Pyridines and derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 332.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 332.044 Da
• Monoisotopic Mass: 332.044 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 456.000
• 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