Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068645

Structure

InChI Key HLHGMCHARQAMND-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCS(=O)(=O)Nc1c2[nH]ccc2ccc1
InChI
InChI=1S/C24H40N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-29(27,28)26-23-18-16-17-22-19-20-25-24(22)23/h16-20,25-26H,2-15,21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40N2O2S1
Molecular Weight 420.28
AlogP 7.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 61.96
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 51501-27-0
NORMAN SUSDAT
PubChem 171050
ChemSpider 149540.0