1-(2-Nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid - ≥95% , CAS No.790271-27-1

CAS: 790271-27-1 Cat. No.: N1000068 Peso molecular: 329.330 Número EC: 980-011-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
• IUPAC Name: 1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid
• InChIKey: FMWAASBZQRDUQY-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O6S/c13-22(20,21)9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)(H2,13,20,21)
• Peso molecular: 329.330

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Aminobenzenesulfonamides Piperidinecarboxylic acids Benzenesulfonyl compounds Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Organosulfonamides Aminosulfonyl compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organic zwitterions Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aminobenzenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Piperidinecarboxylic acid - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Amino acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 329.330 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 329.068 Da
• Monoisotopic Mass: 329.068 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 532.000
• 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