3-amino-N,N-diethyl-4-(4-fluorophenoxy)benzene-1-sulfonamide - ≥95% , CAS No.565201-68-5

CAS: 565201-68-5 Cat. No.: A958379 Molecular Weight: 338.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC2=CC=C(C=C2)F)N
• IUPAC Name: 3-amino-N,N-diethyl-4-(4-fluorophenoxy)benzenesulfonamide
• InChIKey: YKQFRZVRXKFPCX-UHFFFAOYSA-N
• INCHI: 1S/C16H19FN2O3S/c1-3-19(4-2)23(20,21)14-9-10-16(15(18)11-14)22-13-7-5-12(17)6-8-13/h5-11H,3-4,18H2,1-2H3
• Molecular Weight: 338.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Aminobenzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Aminobenzenesulfonamide - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 338.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 338.11 Da
• Monoisotopic Mass: 338.11 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 23
• 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