1-(2-Methyl-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid - ≥95% , CAS No.722473-59-8

CAS: 722473-59-8 Cat. No.: M994526 Molecular Weight: 328.340 EC Number: 965-513-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)O
• IUPAC Name: 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
• InChIKey: UTHZMNVYGRPBNC-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O6S/c1-9-2-3-11(15(18)19)8-12(9)22(20,21)14-6-4-10(5-7-14)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)
• Molecular Weight: 328.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Piperidinecarboxylic acids Benzenesulfonyl compounds Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Organosulfonamides Sulfonyls Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Piperidinecarboxylic acid - Benzenesulfonyl group - Nitrotoluene - Nitroaromatic compound - Toluene - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 328.340 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 328.073 Da
• Monoisotopic Mass: 328.073 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 22
• 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