Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069694

Structure

InChI Key OCZYDPDMWMVEFX-UHFFFAOYSA-N
Smiles CCN(Cc1ccccc1)c1cccc(NC(=O)CN=Nc2c(Cl)cc(cc2)S(=O)(=O)C)c1
InChI
InChI=1S/C24H25ClN4O3S/c1-3-29(17-18-8-5-4-6-9-18)20-11-7-10-19(14-20)27-24(30)16-26-28-23-13-12-21(15-22(23)25)33(2,31)32/h4-15H,3,16-17H2,1-2H3,(H,27,30)/b28-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25Cl1N4O3S1
Molecular Weight 484.13
AlogP 6.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 94.69
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 63133-99-3
NORMAN SUSDAT
PubChem 113040
ChemSpider 101314.0