4-Benzyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione - ≥95% , CAS No.964-08-9

CAS: 964-08-9 Cat. No.: B946556 EC Number: 674-965-7 PubChem CID: 8721673

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C3=CC=CC=C3S(=O)(=O)NC2=O
• IUPAC Name: 4-benzyl-1,1-dioxo-1\u03bb6,2,4-benzothiadiazin-3-one
• InChIKey: AXSIIVGAOIWSJU-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O3S/c17-14-15-20(18,19)13-9-5-4-8-12(13)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3S(=O)(=O)NC2=O
• Alternate CAS: 964-08-9
• PubChem CID: 8721673

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: Sulfonylureas Benzene and substituted derivatives Organosulfonic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Sulfonylurea - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 288.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 288.057 Da
• Monoisotopic Mass: 288.057 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 465.000
• 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