1-[4-(Methylsulfonyl)-2-nitrophenyl]piperidine-4-carboxamide - ≥97% , CAS No.849035-88-7

CAS: 849035-88-7 Cat. No.: M1049401 Molecular Weight: 327.36 EC Number: 674-396-4 PubChem CID: 2761085

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)N2CCC(CC2)C(=O)N)[N+](=O)[O-]
• IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
• InChIKey: IBSMYCRTQCRCJF-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O5S/c1-22(20,21)10-2-3-11(12(8-10)16(18)19)15-6-4-9(5-7-15)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N2CCC(CC2)C(=O)N)[N+](=O)[O-]
• PubChem CID: 2761085
• Molecular Weight: 327.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Sulfonylanilines Benzenesulfonyl compounds Nitrobenzenes Piperidinecarboxamides Dialkylarylamines Nitroaromatic compounds Sulfones Amino acids and derivatives Primary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Sulfonylaniline - Nitrobenzene - Piperidinecarboxamide - Benzenesulfonyl group - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - Carboxamide group - Organic nitro compound - C-nitro compound - Tertiary amine - Primary carboxylic acid amide - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

• Melt Point(°C): 197-198
• Molecular Weight: 327.360 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 327.089 Da
• Monoisotopic Mass: 327.089 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 531.000
• 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