N-(4-(N-(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl)phenyl)-1-naphthamide , CAS No.308293-08-5

CAS: 308293-08-5 Cat. No.: N934139 Peso molecular: 438.500

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=CC=CC4=CC=CC=C43
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide
• InChIKey: HJZPZKJJQGFFBQ-UHFFFAOYSA-N
• INCHI: 1S/C21H18N4O3S2/c1-2-19-23-24-21(29-19)25-30(27,28)16-12-10-15(11-13-16)22-20(26)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H,22,26)(H,24,25)
• Peso molecular: 438.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-1-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-1-carboxanilides
• Alternative Parents: Aromatic anilides Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Thiadiazoles Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene-1-carboxanilide - Aromatic anilide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azole - Sulfonyl - Thiadiazole - Heteroaromatic compound - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalene-1-carboxanilides. These are naphthalene-1-carboxamides, where the carboxamide group is substituted with an aniline.
• 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: 438.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 438.082 Da
• Monoisotopic Mass: 438.082 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 691.000
• 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