1-(Phenylsulfonyl)Piperidine-2-Carboxylic Acid - ≥97% , CAS No.223562-03-6

CAS: 223562-03-6 Cat. No.: P700665 EC Number: 869-105-4 PubChem CID: 2769957

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCN(C(C1)C(=O)O)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: 1-(benzenesulfonyl)piperidine-2-carboxylic acid
• InChIKey: LPHNSRGOBYCMLU-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4S/c14-12(15)11-8-4-5-9-13(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
• Isomeric SMILES: C1CCN(C(C1)C(=O)O)S(=O)(=O)C2=CC=CC=C2
• Alternate CAS: 223562-03-6
• PubChem CID: 2769957

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: Alpha amino acids and derivatives Piperidinecarboxylic acids Benzenesulfonyl compounds Organosulfonamides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Piperidinecarboxylic acid - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 269.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1