1-(2,4-Dimethylphenyl)-4-((2-methoxy-4-methylphenyl)sulfonyl)piperazine , CAS No.693233-70-4

CAS: 693233-70-4 Cat. No.: D1244748 Molecular Weight: 374.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)C)OC)C
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine
• InChIKey: KHAMNJINUFSKIV-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O3S/c1-15-5-7-18(17(3)13-15)21-9-11-22(12-10-21)26(23,24)20-8-6-16(2)14-19(20)25-4/h5-8,13-14H,9-12H2,1-4H3
• Molecular Weight: 374.5

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 Benzenesulfonyl compounds Aniline and substituted anilines Anisoles m-Xylenes Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Organosulfonamides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Xylene - M-xylene - Anisole - Alkyl aryl ether - Piperazine - Organosulfonic acid amide - 1,4-diazinane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 374.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 374.166 Da
• Monoisotopic Mass: 374.166 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 554.000
• 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