Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070105

Structure

InChI Key CRNZYEPBJAYXLA-UHFFFAOYSA-N
Smiles CCN(CCC#N)c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C
InChI
InChI=1S/C19H21Cl2N5O2S/c1-4-26(11-5-10-22)15-8-6-14(7-9-15)23-24-18-12-17(21)19(13-16(18)20)29(27,28)25(2)3/h6-9,12-13H,4-5,11H2,1-3H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21Cl2N5O2S1
Molecular Weight 453.08
AlogP 5.4
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 89.13
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 64501-19-5
NORMAN SUSDAT
PubChem 116632
ChemSpider 102256.0