N-(5-chloro-2-methoxyphenyl)-2-[4-(piperidylsulfonyl)piperazinyl]acetamide , CAS No.878723-22-9

CAS: 878723-22-9 Cat. No.: N935254 Molecular Weight: 431.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)NC(=O)CN2CCN(CC2)S(=O)(=O)N3CCCCC3
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylpiperazin-1-yl)acetamide
• InChIKey: OHFFJADYAGDKDI-UHFFFAOYSA-N
• INCHI: 1S/C18H27ClN4O4S/c1-27-17-6-5-15(19)13-16(17)20-18(24)14-21-9-11-23(12-10-21)28(25,26)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12,14H2,1H3,(H,20,24)
• Molecular Weight: 431.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Piperazinesulfonamides N-piperazineacetamides Anilides Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds N-arylamides Alkyl aryl ethers Chlorobenzenes N-alkylpiperazines Piperidines Aryl chlorides Sulfuric acid diamides Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - Piperazine-1-sulfonamide - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Sulfuric acid diamide - Benzenoid - Piperazine - Piperidine - Organic sulfuric acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 431.000 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 430.144 Da
• Monoisotopic Mass: 430.144 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 616.000
• 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