1-(2,4-Dimethylphenyl)-4-[(4-fluorophenyl)sulfonyl]piperazine , CAS No.682346-11-8

CAS: 682346-11-8 Cat. No.: D1295629 Peso molecular: 348.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)C
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
• InChIKey: GEVRVCBYCRVMLP-UHFFFAOYSA-N
• INCHI: 1S/C18H21FN2O2S/c1-14-3-8-18(15(2)13-14)20-9-11-21(12-10-20)24(22,23)17-6-4-16(19)5-7-17/h3-8,13H,9-12H2,1-2H3
• Peso molecular: 348.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds m-Xylenes Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Organosulfonamides Aryl fluorides Sulfonyls Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Xylene - M-xylene - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Aryl halide - Organosulfonic acid amide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Tertiary amine - Azacycle - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 348.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 348.131 Da
• Monoisotopic Mass: 348.131 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 506.000
• 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