N-benzyl-4-fluoro-3-methoxybenzenesulfonamide , CAS No.691381-17-6

CAS: 691381-17-6 Cat. No.: N965034 Molecular Weight: 295.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)S(=O)(=O)NCC2=CC=CC=C2)F
• IUPAC Name: N-benzyl-4-fluoro-3-methoxybenzenesulfonamide
• InChIKey: PVORBVQEFPRUSX-UHFFFAOYSA-N
• INCHI: 1S/C14H14FNO3S/c1-19-14-9-12(7-8-13(14)15)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• Molecular Weight: 295.330

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 Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Organosulfonamides Aryl fluorides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Ether - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - 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: 295.330 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 295.068 Da
• Monoisotopic Mass: 295.068 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 390.000
• 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