N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[3,5-BIS(TRIFLUOROMETHYL)PHENYLAMINO]-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 SHTFODYPPUYQKZ-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C(=C(C1)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S(=O)(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C24H18F12N2O3S/c1-20(2)9-17(37-15-5-11(21(25,26)27)3-12(6-15)22(28,29)30)19(18(39)10-20)42(40,41)38-16-7-13(23(31,32)33)4-14(8-16)24(34,35)36/h3-8,37-38H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18F12N2O3S
Molecular Weight 642.46
AlogP 6.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 83.65
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 61.46

Cross References

Resources Reference
ChEMBL CHEMBL2287002
CONTENTS