(3-(((4-Chlorophenyl)sulfonyl)methyl)-4-nitrophenyl)(piperidino)methanone , CAS No.337921-08-1

CAS: 337921-08-1 Cat. No.: C1229982 Molecular Weight: 422.89 PubChem CID: 1472076

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC(=C(C=C2)[N+](=O)[O-])CS(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-piperidin-1-ylmethanone
• InChIKey: ZWFBAHZBLSHMTH-UHFFFAOYSA-N
• INCHI: 1S/C19H19ClN2O5S/c20-16-5-7-17(8-6-16)28(26,27)13-15-12-14(4-9-18(15)22(24)25)19(23)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13H2
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=CC(=C(C=C2)[N+](=O)[O-])CS(=O)(=O)C3=CC=C(C=C3)Cl
• PubChem CID: 1472076
• Molecular Weight: 422.89

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 Benzamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Sulfones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Sulfone - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organic zwitterion - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur 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: 422.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 422.07 Da
• Monoisotopic Mass: 422.07 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 661.000
• 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