({5-[3-(Piperidin-1-ylsulfonyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetic acid , CAS No.568551-40-6

CAS: 568551-40-6 Cat. No.: P1242171 Peso molecular: 383.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)SCC(=O)O
• IUPAC Name: 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
• InChIKey: LULNCAGRQOVWSX-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O5S2/c19-13(20)10-24-15-17-16-14(23-15)11-5-4-6-12(9-11)25(21,22)18-7-2-1-3-8-18/h4-6,9H,1-3,7-8,10H2,(H,19,20)
• Peso molecular: 383.4

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: Benzenesulfonyl compounds Alkylarylthioethers Piperidines Organosulfonamides Sulfonyls 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Aryl thioether - Alkylarylthioether - Piperidine - Organosulfonic acid amide - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - 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: 383.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 383.061 Da
• Monoisotopic Mass: 383.061 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 562.000
• 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