1-(4-Fluorophenyl)-4-((5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl)piperazine , CAS No.398996-74-2

CAS: 398996-74-2 Cat. No.: F937250 Molecular Weight: 406.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C(C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)F)OC
• IUPAC Name: 1-(4-fluorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
• InChIKey: ZKLRGOZIFNRSLH-UHFFFAOYSA-N
• INCHI: 1S/C21H27FN2O3S/c1-15(2)19-14-21(20(27-4)13-16(19)3)28(25,26)24-11-9-23(10-12-24)18-7-5-17(22)6-8-18/h5-8,13-15H,9-12H2,1-4H3
• Molecular Weight: 406.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Phenylpiperazines N-arylpiperazines Benzenesulfonamides Phenylpropanes Benzenesulfonyl compounds Cumenes Phenoxy compounds Dialkylarylamines Methoxybenzenes Anisoles Aniline and substituted anilines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organosulfonamides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Cumene - Benzenesulfonyl group - Phenylpropane - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Piperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organohalogen compound - Organofluoride - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 406.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 406.173 Da
• Monoisotopic Mass: 406.173 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 593.000
• 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