2-[4-[2-Fluoro-4-(methylsulfonyl)phenyl]-piperazin-1-yl]ethanol , CAS No.887453-53-4

CAS: 887453-53-4 Cat. No.: F1298179 Peso molecular: 302.36 PubChem CID: 4694707

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)CCO)F
• IUPAC Name: 2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
• InChIKey: KISDPIUPCCXXCR-UHFFFAOYSA-N
• INCHI: 1S/C13H19FN2O3S/c1-20(18,19)11-2-3-13(12(14)10-11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
• Isómeros SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)CCO)F
• PubChem CID: 4694707
• Peso molecular: 302.36

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 Sulfonylanilines Benzenesulfonyl compounds Dialkylarylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Sulfones Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Sulfonylaniline - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Sulfone - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Azacycle - Alkanolamine - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alcohol - Organosulfur compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - 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: 302.370 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.11 Da
• Monoisotopic Mass: 302.11 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 404.000
• 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