N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-FLUOROPHENYL]-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 CZZOCDFXRXUNPW-UHFFFAOYSA-N
Smiles CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2F
InChI
InChI=1S/C22H22Cl2FIN2O5S/c1-22(2,12-34(3,31)32)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)25)33-10-9-18(23)24/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22Cl2FIN2O5S
Molecular Weight 643.29
AlogP 4.13
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 109.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2288198
PubChem 76334679
CONTENTS