2-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide , CAS No.712345-11-4

CAS: 712345-11-4 Cat. No.: F1261040 Peso molecular: 407.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
• InChIKey: KNQDHWMHVAYJFM-UHFFFAOYSA-N
• INCHI: 1S/C19H22FN3O4S/c1-27-17-6-4-16(5-7-17)21-19(24)14-22-10-12-23(13-11-22)28(25,26)18-8-2-15(20)3-9-18/h2-9H,10-14H2,1H3,(H,21,24)
• Peso molecular: 407.5

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 Anisoles Phenoxy compounds Methoxybenzenes N-arylamides N-alkylpiperazines Alkyl aryl ethers Fluorobenzenes Aryl fluorides Organosulfonamides Sulfonyls Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Benzenesulfonamide - N-piperazineacetamide - Benzenesulfonyl group - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Carbonyl group - Organic oxide - Amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - 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: 407.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 407.132 Da
• Monoisotopic Mass: 407.132 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 603.000
• 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