N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)-2-nitrobenzamide , CAS No.312914-40-2

CAS: 312914-40-2 Cat. No.: N974586 Molecular Weight: 433.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
• InChIKey: JNSYJYGIAYLTMP-UHFFFAOYSA-N
• INCHI: 1S/C17H15N5O5S2/c1-2-15-19-20-17(28-15)21-29(26,27)12-9-7-11(8-10-12)18-16(23)13-5-3-4-6-14(13)22(24)25/h3-10H,2H2,1H3,(H,18,23)(H,20,21)
• Molecular Weight: 433.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Organosulfonamides Thiadiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organosulfonic acid amide - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Thiadiazole - Aminosulfonyl compound - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 433.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 433.051 Da
• Monoisotopic Mass: 433.051 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 687.000
• 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