(4-(Morpholinosulfonyl)piperazin-1-yl)(p-tolyl)methanone , CAS No.825607-97-4

CAS: 825607-97-4 Cat. No.: M1286768 Molecular Weight: 353.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)N3CCOCC3
• IUPAC Name: (4-methylphenyl)-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
• InChIKey: FJVVVSIZPJFMCD-UHFFFAOYSA-N
• INCHI: 1S/C16H23N3O4S/c1-14-2-4-15(5-3-14)16(20)17-6-8-18(9-7-17)24(21,22)19-10-12-23-13-11-19/h2-5H,6-13H2,1H3
• Molecular Weight: 353.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 p-Toluamides
            • Level7 N,N-dialkyl-p-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - p-Toluamides
• Direct Parent: N,N-dialkyl-p-toluamides
• Alternative Parents: Piperazinesulfonamides Benzamides Benzoyl derivatives Sulfuric acid diamides Morpholines Tertiary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-dialkyl-p-toluamide - Piperazine-1-sulfonamide - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,4-diazinane - Morpholine - Sulfuric acid diamide - Piperazine - Oxazinane - Organic sulfuric acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 353.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 353.141 Da
• Monoisotopic Mass: 353.141 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 526.000
• 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