N-[4-({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}sulfamoyl)phenyl]acetamide , CAS No.135529-21-4

CAS: 135529-21-4 Cat. No.: N981534 Peso molecular: 475.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C)C
• IUPAC Name: N-[4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
• InChIKey: GVHQFADSMRCYQK-UHFFFAOYSA-N
• INCHI: 1S/C20H21N5O5S2/c1-13-12-14(2)22-20(21-13)25-32(29,30)19-10-6-17(7-11-19)24-31(27,28)18-8-4-16(5-9-18)23-15(3)26/h4-12,24H,1-3H3,(H,23,26)(H,21,22,25)
• Peso molecular: 475.500

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: Benzenesulfonamides Acetanilides N-acetylarylamines Benzenesulfonyl compounds Pyrimidines and pyrimidine derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - Sulfanilide - N-acetylarylamine - Benzenesulfonyl group - Anilide - N-arylamide - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic 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: 475.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 475.098 Da
• Monoisotopic Mass: 475.098 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 829.000
• 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