N,N'-(PROPANE-1,3-DIYL)BIS(3-METHOXYBENZENESULFONAMIDE)

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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 ODEJLYSOPUKEBI-UHFFFAOYSA-N
Smiles COc1cccc(c1)S(=O)(=O)NCCCNS(=O)(=O)c2cccc(OC)c2
InChI
InChI=1S/C17H22N2O6S2/c1-24-14-6-3-8-16(12-14)26(20,21)18-10-5-11-19-27(22,23)17-9-4-7-15(13-17)25-2/h3-4,6-9,12-13,18-19H,5,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O6S2
Molecular Weight 414.5
AlogP 1.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 127.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2234365
PubChem 76329608
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