4-fluoro-N-(4-morpholinophenyl)benzenesulfonamide , CAS No.326907-43-1

CAS: 326907-43-1 Cat. No.: F1045136 Peso molecular: 336.38 PubChem CID: 784121

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-fluoro-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
• InChIKey: NIBMUZSDEZLQBT-UHFFFAOYSA-N
• INCHI: 1S/C16H17FN2O3S/c17-13-1-7-16(8-2-13)23(20,21)18-14-3-5-15(6-4-14)19-9-11-22-12-10-19/h1-8,18H,9-12H2
• Isómeros SMILES: C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F
• PubChem CID: 784121
• Peso molecular: 336.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organofluorides Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Benzenoid - Aryl halide - Organosulfonic acid amide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Organofluoride - Organohalogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 336.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 336.094 Da
• Monoisotopic Mass: 336.094 Da
• Topological Polar Surface Area: 67.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• 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