3-(piperidin-1-ylcarbonyl)-1H-4,1,2-benzothiadiazine 4,4-dioxide , CAS No.178675-01-9

CAS: 178675-01-9 Cat. No.: P968077 Peso molecular: 293.340

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C(=O)C2=NNC3=CC=CC=C3S2(=O)=O
• IUPAC Name: (4,4-dioxo-1H-4lambda6,1,2-benzothiadiazin-3-yl)-piperidin-1-ylmethanone
• InChIKey: CUYWQWFZJZYKQW-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O3S/c17-13(16-8-4-1-5-9-16)12-15-14-10-6-2-3-7-11(10)20(12,18)19/h2-3,6-7,14H,1,4-5,8-9H2
• Peso molecular: 293.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiadiazines
      • Subclass Benzothiadiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazines
• Alternative Parents: N-acylpiperidines Benzenoids Tertiary carboxylic acid amides Sulfones Hydrazones Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiadiazine - N-acyl-piperidine - Piperidine - Benzenoid - Sulfone - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrazone - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiadiazines. These are organic compounds containing a benzene fused to a thiadiazine ring (a six-member ring with two nitrogen atoms and a sulfur atom).
• 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: 293.340 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 293.083 Da
• Monoisotopic Mass: 293.083 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 517.000
• 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