Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate - ≥98% , CAS No.27106-47-4

CAS: 27106-47-4 Cat. No.: E1018195 Molecular Weight: 312.390

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C
• IUPAC Name: ethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
• InChIKey: QAANTRUGYDHFPN-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O4S/c1-3-20-14(17)15-8-10-16(11-9-15)21(18,19)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
• Molecular Weight: 312.390

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: Benzenesulfonamides Piperazine carboxylic acids Benzenesulfonyl compounds Organosulfonamides Sulfonyls Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Piperazine-1-carboxylic acid - Benzenesulfonyl group - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - 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: 312.390 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.114 Da
• Monoisotopic Mass: 312.114 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 444.000
• 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