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1-(4-Chlorophenyl)-3-(4-sulfamoylphenyl)urea , CAS No.173550-69-1
Basic Description
Synonyms
1-(4-chlorophenyl)-3-(4-sulfamoylphenyl)urea | MLS000704335 | 4-{[(4-chloroanilino)carbonyl]amino}benzenesulfonamide | SMR000230984 | AI-204/31750036 | 4-{([(4'-Chlorophenyl)Amino]Carbonylamino)}Benzenesulfonamide | Oprea1_331972 | Oprea1_659254 | cid_730
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
N-phenylureas Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Ureas Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbonic acid derivative - Urea - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
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
1-(4-chlorophenyl)-3-(4-sulfamoylphenyl)urea
INCHI
InChI=1S/C13H12ClN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
InChIKey
HACQCGHVZICZSC-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)S(=O)(=O)N
Isomeric SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)S(=O)(=O)N
Molecular Weight
325.77
Reaxy-Rn
3437519
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3437519&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
325.770 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
325.029 Da
Monoisotopic Mass
325.029 Da
Topological Polar Surface Area
110.000 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
450.000
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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