Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066080

Structure

InChI Key IQJLIBJIBFXYCA-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1)N(CCO)CCO)N=Nc1c(Cl)cc(cc1)S(=O)(=O)NCCCl
InChI
InChI=1S/C19H24Cl2N4O4S/c1-14-12-15(25(8-10-26)9-11-27)2-4-18(14)23-24-19-5-3-16(13-17(19)21)30(28,29)22-7-6-20/h2-5,12-13,22,26-27H,6-11H2,1H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24Cl2N4O4S1
Molecular Weight 474.09
AlogP 3.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 114.59
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 16558-32-0
NORMAN SUSDAT
PubChem 85492
ChemSpider 77102.0