N-[3-CHLORO-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE

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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 UDRIVXFOONJEJW-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(cc4)[N+](=O)[O-]
InChI
InChI=1S/C19H19ClN4O6S2/c1-32(29,30)22-18-14(12-4-2-3-5-13(12)31-18)17(25)21-23-16(15(20)19(23)26)10-6-8-11(9-7-10)24(27)28/h6-9,15-16,22H,2-5H2,1H3,(H,21,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19ClN4O6S2
Molecular Weight 498.96
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 178.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2299288
PubChem 71731460
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