1-[4-(Piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride - ≥95% , CAS No.1049756-81-1

CAS: 1049756-81-1 Cat. No.: P1014379 Molecular Weight: 304.790 EC Number: 101-634-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCNCC2.Cl
• IUPAC Name: 1-(4-piperazin-1-ylsulfonylphenyl)ethanone;hydrochloride
• InChIKey: IZUJYVDNJPGALP-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O3S.ClH/c1-10(15)11-2-4-12(5-3-11)18(16,17)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H
• Molecular Weight: 304.790

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Acetophenones Benzoyl derivatives Aryl alkyl ketones Piperazines Organosulfonamides Sulfonyls Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonamide - Acetophenone - Benzenesulfonyl group - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Hydrochloride - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 304.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 304.065 Da
• Monoisotopic Mass: 304.065 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 388.000
• 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: 2

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