1-(2-Fluorophenyl)-4-((4-methylpiperidin-1-yl)sulfonyl)piperazine , CAS No.879053-71-1

CAS: 879053-71-1 Cat. No.: F1233053 Molecular Weight: 341.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3F
• IUPAC Name: 1-(2-fluorophenyl)-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
• InChIKey: ZUFPSNGQSCGUBA-UHFFFAOYSA-N
• INCHI: 1S/C16H24FN3O2S/c1-14-6-8-19(9-7-14)23(21,22)20-12-10-18(11-13-20)16-5-3-2-4-15(16)17/h2-5,14H,6-13H2,1H3
• Molecular Weight: 341.4

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 Piperazinesulfonamides Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Sulfuric acid diamides Piperidines Aryl fluorides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-sulfonamide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Piperidine - Monocyclic benzene moiety - Sulfuric acid diamide - Organic sulfuric acid or derivatives - Tertiary amine - Azacycle - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic oxide - 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: 341.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 341.157 Da
• Monoisotopic Mass: 341.157 Da
• Topological Polar Surface Area: 52.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 480.000
• 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