N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-6-methoxy-2-oxo-2H-chromene-3-carboxamide , CAS No.325802-73-1

CAS: 325802-73-1 Cat. No.: N940396 Peso molecular: 486.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=CC(=C4)OC)OC3=O
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-6-methoxy-2-oxochromene-3-carboxamide
• InChIKey: BUYJBZBDLPSWGN-UHFFFAOYSA-N
• INCHI: 1S/C21H18N4O6S2/c1-3-18-23-24-21(32-18)25-33(28,29)15-7-4-13(5-8-15)22-19(26)16-11-12-10-14(30-2)6-9-17(12)31-20(16)27/h4-11H,3H2,1-2H3,(H,22,26)(H,24,25)
• Peso molecular: 486.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Benzenesulfonamides Benzenesulfonyl compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Organosulfonamides Thiadiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzenesulfonamide - Benzopyran - 1-benzopyran - Benzenesulfonyl group - Anisole - Alkyl aryl ether - Pyranone - Pyran - Organosulfonic acid amide - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiadiazole - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 486.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 486.067 Da
• Monoisotopic Mass: 486.067 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 868.000
• 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