N,N'-(BUTANE-1,4-DIYL)DIBENZENESULFONAMIDE

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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 PAZXQGRWUKNSKJ-UHFFFAOYSA-N
Smiles O=S(=O)(NCCCCNS(=O)(=O)c1ccccc1)c2ccccc2
InChI
InChI=1S/C16H20N2O4S2/c19-23(20,15-9-3-1-4-10-15)17-13-7-8-14-18-24(21,22)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N2O4S2
Molecular Weight 368.47
AlogP 1.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 109.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2234312
PubChem 4400188
SureChEMBL SCHEMBL10453840
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