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

CAS: 887453-53-4 Cat. No.: F1298179 Molecular Weight: 302.36 PubChem CID: 4694707

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)CCO)F
• PubChem CID: 4694707
• Molecular Weight: 302.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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