(4-Methylpiperidin-1-yl)(4-(morpholinosulfonyl)phenyl)methanone , CAS No.326007-59-4

CAS: 326007-59-4 Cat. No.: M996737 Molecular Weight: 352.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
• IUPAC Name: (4-methylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
• InChIKey: SKXVJAMRMQRBLG-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O4S/c1-14-6-8-18(9-7-14)17(20)15-2-4-16(5-3-15)24(21,22)19-10-12-23-13-11-19/h2-5,14H,6-13H2,1H3
• Molecular Weight: 352.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzenesulfonamides Benzenesulfonyl compounds Benzamides Organosulfonamides Morpholines Tertiary carboxylic acid amides Sulfonyls Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Benzenesulfonyl group - Morpholine - Oxazinane - Piperidine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 352.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 352.146 Da
• Monoisotopic Mass: 352.146 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 523.000
• 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