N-(4-{[4-(2-chlorophenyl)piperazinyl]sulfonyl}phenyl)acetamide - ≥98% , CAS No.150558-72-8

CAS: 150558-72-8 Cat. No.: N944583 Molecular Weight: 393.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3Cl
• IUPAC Name: N-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: NCZMFFATYGCSAP-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClN3O3S/c1-14(23)20-15-6-8-16(9-7-15)26(24,25)22-12-10-21(11-13-22)18-5-3-2-4-17(18)19/h2-9H,10-13H2,1H3,(H,20,23)
• Molecular Weight: 393.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Acetanilides Benzenesulfonamides Benzenesulfonyl compounds N-acetylarylamines Aniline and substituted anilines Dialkylarylamines Chlorobenzenes Organosulfonamides Aryl chlorides Acetamides Sulfonyls Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Acetanilide - Benzenesulfonamide - N-acetylarylamine - Benzenesulfonyl group - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Aryl chloride - Organosulfonic acid amide - Monocyclic benzene moiety - Acetamide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 393.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 393.091 Da
• Monoisotopic Mass: 393.091 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 579.000
• 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