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N-(4-{[(4-anilinophenyl)amino]sulfonyl}phenyl)acetamide , CAS No.5797-20-6
Basic Description
Synonyms
ZINC03991817 | CBMicro_033811 | Cambridge id 5797206 | Oprea1_171066 | Oprea1_324701 | MLS001197000 | N-(4-{[(4-anilinophenyl)amino]sulfonyl}phenyl)acetamide | DTXSID80386697 | HMS2882F24 | STK051659 | AKOS000487388 | SMR000555652 | BIM-0033644.P001 | EU-
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Sulfanilides
Intermediate Tree Nodes
Not available
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides Acetanilides N-acetylarylamines Benzenesulfonyl compounds Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Acetanilide - Benzenesulfonamide - Sulfanilide - N-acetylarylamine - Benzenesulfonyl group - Anilide - N-arylamide - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Acetamide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Carboxylic acid derivative - Amine - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[4-[(4-anilinophenyl)sulfamoyl]phenyl]acetamide
INCHI
InChI=1S/C20H19N3O3S/c1-15(24)21-17-11-13-20(14-12-17)27(25,26)23-19-9-7-18(8-10-19)22-16-5-3-2-4-6-16/h2-14,22-23H,1H3,(H,21,24)
InChIKey
JEKUPALYKLLNGT-UHFFFAOYSA-N
Smiles
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
Isomeric SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
PubChem CID
2869290
Molecular Weight
381.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
381.400 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
381.115 Da
Monoisotopic Mass
381.115 Da
Topological Polar Surface Area
95.700 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
568.000
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
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