N-(3-chloro-4-methoxybenzyl)-4-fluorobenzenesulfonamide - ≥90% , CAS No.478259-90-4

CAS: 478259-90-4 Cat. No.: N967483 Molecular Weight: 329.78 PubChem CID: 4672348

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)F)Cl
• IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]-4-fluorobenzenesulfonamide
• InChIKey: BRFNPCPASQSVGB-UHFFFAOYSA-N
• INCHI: 1S/C14H13ClFNO3S/c1-20-14-7-2-10(8-13(14)15)9-17-21(18,19)12-5-3-11(16)4-6-12/h2-8,17H,9H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)F)Cl
• PubChem CID: 4672348
• Molecular Weight: 329.78

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 Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Chlorobenzenes Organosulfonamides Aryl chlorides Aryl fluorides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organohalogen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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: 329.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 329.029 Da
• Monoisotopic Mass: 329.029 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 420.000
• 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