Rpr 104632 - ≥95% , CAS No.154106-92-0

CAS: 154106-92-0 Cat. No.: R1032781 PubChem CID: 197644

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)CN2C(NC3=C(S2(=O)=O)C(=CC(=C3)Cl)Cl)C(=O)O
• IUPAC Name: 2-[(3-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-3,4-dihydro-1\u03bb6,2,4-benzothiadiazine-3-carboxylic acid
• InChIKey: HNXXFIJGNAGRFN-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrCl2N2O4S/c16-9-3-1-2-8(4-9)7-20-14(15(21)22)19-12-6-10(17)5-11(18)13(12)25(20,23)24/h1-6,14,19H,7H2,(H,21,22)
• Isomeric SMILES: C1=CC(=CC(=C1)Br)CN2C(NC3=C(S2(=O)=O)C(=CC(=C3)Cl)Cl)C(=O)O
• Alternate CAS: 154106-92-0
• PubChem CID: 197644
• MeSH Entry Terms: 2H-1,2,4-benzothiadiazine-1-dioxide-3-carboxylate acid;RPR 104,632;RPR 104632;RPR-104,632;RPR-104632

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: Alpha amino acids and derivatives Secondary alkylarylamines Bromobenzenes Organosulfonamides Aryl bromides Aryl chlorides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Alpha-amino acid or derivatives - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organobromide - Organochloride - Organonitrogen 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: 466.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 463.9 Da
• Monoisotopic Mass: 463.9 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 617.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1