Ethyl 4-(phenylsulfonyl)piperazinecarboxylate - ≥98% , CAS No.27106-46-3

CAS: 27106-46-3 Cat. No.: E1030067 Molecular Weight: 298.37 PubChem CID: 737564

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=CC=C2
• IUPAC Name: ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
• InChIKey: QJAUYXLZQGTBOP-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O4S/c1-2-19-13(16)14-8-10-15(11-9-14)20(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
• Isomeric SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2
• PubChem CID: 737564
• Molecular Weight: 298.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 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: Benzenesulfonamide - Piperazine-1-carboxylic acid - Benzenesulfonyl group - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carbamic acid ester - Sulfonyl - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 298.360 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 298.099 Da
• Monoisotopic Mass: 298.099 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 418.000
• 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