2-(2-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-4-(trifluoromethyl)phenoxy)-4,5-dichlorobenzenesulfonic acid
Basic information
- CAS
162793-63-7- Standard SMILES
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)O- InChIKey
HZCUOEVEYNOQRW-UHFFFAOYSA-N- Molecular formula
- C21H11Cl3F6N2O5S
- Average molar mass
- 623.7 g/mol
- Monoisotopic mass
- 621.935845
Overview
a CoA-independent transacylase inhibitor; structure given in first source
Names & identifiers
- Preferred name
- 2-(2-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-4-(trifluoromethyl)phenoxy)-4,5-dichlorobenzenesulfonic acid
- IUPAC
- 4,5-dichloro-2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]benzenesulfonic acid
Names & synonyms
SKF 459052-(2-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-4-(trifluoromethyl)phenoxy)-4,5-dichlorobenzenesulfonic acid162793-63-7SKF-45905SK&F-45905RefChem:909116SKF459052-[2-[3-(4-Chloro-3-trifluoro methylphenyl)ureido]-4-trifluoro methyl phenoxy]-4,5-dichlorobenzenesulfonic acidSCHEMBL5719988HZCUOEVEYNOQRW-UHFFFAOYSA-N2-[2-[3-(4-chloro-3-trifluoro methylphenyl)ureido]-4-trifluoro methyl phenoxy ]-4,5-dichlorobenzenesulfonic acid4,5-dichloro-2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]benzenesulfonic acid
Database identifiers
- CAS
162793-63-7- PubChem CID
- 9852097
- Nikkaji
- J682.230D
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 938
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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