Bemetizide - ≥95% , CAS No.1824-52-8

CAS: 1824-52-8 Cat. No.: B1051665 EC Number: 217-357-5 PubChem CID: 72070

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl)C3=CC=CC=C3
• IUPAC Name: 6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1\u03bb6,2,4-benzothiadiazine-7-sulfonamide
• InChIKey: PYVUMAGVCSQCBD-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)
• Isomeric SMILES: CC(C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl)C3=CC=CC=C3
• Alternate CAS: 1824-52-8
• PubChem CID: 72070
• MeSH Entry Terms: bemetecide;bemetizid;bemetizide;dehydrosanol

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: Secondary alkylarylamines Organosulfonamides Benzene and substituted derivatives Aryl chlorides Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 401.900 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 401.027 Da
• Monoisotopic Mass: 401.027 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 683.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1