N-2,1,3-benzothiadiazol-4-yl-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-5-chlorobenzamide , CAS No.313372-03-1

CAS: 313372-03-1 Cat. No.: N948658 Peso molecular: 503.000

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NSN=C2C(=C1)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=CC5=NSN=C54
• IUPAC Name: N-(2,1,3-benzothiadiazol-4-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chlorobenzamide
• InChIKey: CURJLGVKTPEVQV-UHFFFAOYSA-N
• INCHI: 1S/C19H11ClN6O3S3/c20-10-7-8-12(26-32(28,29)16-6-2-5-15-18(16)25-31-23-15)11(9-10)19(27)21-13-3-1-4-14-17(13)24-30-22-14/h1-9,26H,(H,21,27)
• Peso molecular: 503.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzothiadiazoles Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous amides Thiadiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 2,1,3-benzothiadiazole - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Azole - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 503.000 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 501.974 Da
• Monoisotopic Mass: 501.974 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 802.000
• 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