N-(4-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide - ≥90% , CAS No.432020-83-2

CAS: 432020-83-2 Cat. No.: N1004772 Molecular Weight: 377.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3F
• IUPAC Name: N-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: CBCQTTNGIUBMOZ-UHFFFAOYSA-N
• INCHI: 1S/C18H20FN3O3S/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: 377.400

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 N-acetylarylamines Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Organosulfonamides Aryl fluorides Sulfonyls Acetamides Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Acetanilide - Benzenesulfonamide - Anilide - N-acetylarylamine - Benzenesulfonyl group - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Benzenoid - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Acetamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: 377.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 377.121 Da
• Monoisotopic Mass: 377.121 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