N-(2-TRIFLUOROMETHYL-4-CHLOROPHENYL)-2-(2-TRIFLUOROMETHYL-4-CHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CIOAFGWGMLVHNJ-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C(=C(C1)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F
InChI
InChI=1S/C22H18Cl2F6N2O3S/c1-20(2)9-17(31-15-5-3-11(23)7-13(15)21(25,26)27)19(18(33)10-20)36(34,35)32-16-6-4-12(24)8-14(16)22(28,29)30/h3-8,31-32H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18Cl2F6N2O3S
Molecular Weight 575.35
AlogP 6.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 83.65
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 51.07

Cross References

Resources Reference
ChEMBL CHEMBL2287000
PubChem 76316435
CONTENTS