Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072181

Structure

InChI Key ZFEWUEDSAGGNJB-UHFFFAOYSA-N
Smiles OCCNc1c2ccccc2c(cc1)N=Nc1c(Cl)cc(cc1)S(=O)(=O)NCCCl
InChI
InChI=1S/C20H20Cl2N4O3S/c21-9-10-24-30(28,29)14-5-6-20(17(22)13-14)26-25-19-8-7-18(23-11-12-27)15-3-1-2-4-16(15)19/h1-8,13,23-24,27H,9-12H2/b26-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Cl2N4O3S1
Molecular Weight 466.06
AlogP 4.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 103.15
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 70865-33-7
NORMAN SUSDAT
PubChem 116919
ChemSpider 104498.0