1-Benzoyl-4-(4-chlorobenzenesulfonyl)piperazine - ≥90% , CAS No.333757-02-1

CAS: 333757-02-1 Cat. No.: B1023446 Molecular Weight: 364.85 PubChem CID: 1148003

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
• InChIKey: SUOOKEHFLSBDNZ-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClN2O3S/c18-15-6-8-16(9-7-15)24(22,23)20-12-10-19(11-13-20)17(21)14-4-2-1-3-5-14/h1-9H,10-13H2
• Isomeric SMILES: C1CN(CCN1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)Cl
• PubChem CID: 1148003
• Molecular Weight: 364.85

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: Benzamides Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Piperazines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen 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: 364.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 364.065 Da
• Monoisotopic Mass: 364.065 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 527.000
• 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