N-{4-[(1H-indazol-4-ylamino)sulfonyl]phenyl}acetamide , CAS No.860650-78-8

CAS: 860650-78-8 Cat. No.: N981468 Molecular Weight: 330.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC3=C2C=NN3
• IUPAC Name: N-[4-(1H-indazol-4-ylsulfamoyl)phenyl]acetamide
• InChIKey: VEMGCIUNDVAVEA-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O3S/c1-10(20)17-11-5-7-12(8-6-11)23(21,22)19-15-4-2-3-14-13(15)9-16-18-14/h2-9,19H,1H3,(H,16,18)(H,17,20)
• Molecular Weight: 330.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Acetanilides Benzenesulfonamides N-acetylarylamines Indazoles Benzenesulfonyl compounds Organosulfonamides Pyrazoles Acetamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - Sulfanilide - Benzopyrazole - N-acetylarylamine - Indazole - Benzenesulfonyl group - Anilide - N-arylamide - Organosulfonic acid amide - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 330.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 330.079 Da
• Monoisotopic Mass: 330.079 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 525.000
• 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