Ethyl 1-[(3-nitrophenyl)sulfonyl]piperidine-4-carboxylate - ≥97% , CAS No.625106-78-7

CAS: 625106-78-7 Cat. No.: E1025447 Peso molecular: 342.37 PubChem CID: 2951635

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate
• InChIKey: NIXDQKZIOJKSKT-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O6S/c1-2-22-14(17)11-6-8-15(9-7-11)23(20,21)13-5-3-4-12(10-13)16(18)19/h3-5,10-11H,2,6-9H2,1H3
• Isómeros SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
• PubChem CID: 2951635
• Peso molecular: 342.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Piperidinecarboxylic acids Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonamides Sulfonyls Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Piperidinecarboxylic acid - Benzenesulfonyl group - Nitroaromatic compound - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 342.370 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 342.089 Da
• Monoisotopic Mass: 342.089 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• 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