Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90221601

Structure

InChI Key OUTIRUXPDGYVSL-UHFFFAOYSA-N
Smiles COc1c(NS(=O)(=O)c2ccc(C)cc2)cc2C(=O)c3ccccc3C(=O)c2c1N
InChI
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-17-11-16-18(19(23)22(17)29-2)21(26)15-6-4-3-5-14(15)20(16)25/h3-11,24H,23H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O5S1
Molecular Weight 422.09
AlogP 3.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 115.56
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 71412-03-8
NORMAN SUSDAT
PubChem 44145668
ChemSpider 21168220.0