N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide , CAS No.848068-22-4

CAS: 848068-22-4 Cat. No.: N956649 Peso molecular: 441.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)Cl)NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
• InChIKey: UKGLZEBOIXJYGO-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClFN3O4S/c1-28-18-7-2-14(20)12-17(18)22-19(25)13-23-8-10-24(11-9-23)29(26,27)16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,25)
• Peso molecular: 441.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Benzenesulfonamides N-piperazineacetamides Anilides Benzenesulfonyl compounds Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes N-arylamides Alkyl aryl ethers Chlorobenzenes Fluorobenzenes N-alkylpiperazines Organosulfonamides Aryl fluorides Aryl chlorides Sulfonyls Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - Benzenesulfonamide - Anilide - Benzenesulfonyl group - Methoxyaniline - Phenol ether - Phenoxy compound - N-arylamide - Anisole - Methoxybenzene - N-alkylpiperazine - Fluorobenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Piperazine - Aryl halide - 1,4-diazinane - Aryl chloride - Aryl fluoride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Ether - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organosulfur compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 441.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 441.093 Da
• Monoisotopic Mass: 441.093 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 646.000
• 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