1-((4-Fluorophenyl)sulfonyl)-4-(4-methoxyphenyl)piperazine , CAS No.432524-29-3

CAS: 432524-29-3 Cat. No.: F1285208 Molecular Weight: 350.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
• InChIKey: RKMSNHUQEFXSFK-UHFFFAOYSA-N
• INCHI: 1S/C17H19FN2O3S/c1-23-16-6-4-15(5-7-16)19-10-12-20(13-11-19)24(21,22)17-8-2-14(18)3-9-17/h2-9H,10-13H2,1H3
• Molecular Weight: 350.4

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 Benzenesulfonamides Aminophenyl ethers Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Organosulfonamides Aryl fluorides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Aminophenyl ether - Benzenesulfonyl group - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azacycle - Ether - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Amine - Organofluoride - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - 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: 350.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 350.11 Da
• Monoisotopic Mass: 350.11 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• 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