N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE

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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 XEOVGDBTSDONQK-UHFFFAOYSA-N
Smiles CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(c2)C(F)(F)F
InChI
InChI=1S/C23H22Cl2F3IN2O3S/c1-22(2,12-35-3)31-21(33)19-14(5-4-6-16(19)29)20(32)30-13-7-8-17(34-10-9-18(24)25)15(11-13)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22Cl2F3IN2O3S
Molecular Weight 661.3
AlogP 5.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 92.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2288204
PubChem 76316521
CONTENTS