3-(Piperidin-4-yl)-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide - ≥95% , CAS No.443672-27-3

CAS: 443672-27-3 Cat. No.: P1035130 Molecular Weight: 265.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1C2=NS(=O)(=O)C3=CC=CC=C3N2
• IUPAC Name: 3-piperidin-4-yl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
• InChIKey: MXWDPKUTEQVIMA-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2S/c16-18(17)11-4-2-1-3-10(11)14-12(15-18)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
• Molecular Weight: 265.330

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-benzothiadiazine-1,1-dioxides
• Alternative Parents: Piperidines Imidolactams Benzenoids Organosulfonic acids and derivatives Dialkylamines Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Piperidine - Imidolactam - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amidine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
• 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: 265.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 265.088 Da
• Monoisotopic Mass: 265.088 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 435.000
• 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