SR9238   Click here for help

GtoPdb Ligand ID: 8692

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 127.72
Molecular weight 595.17
XLogP 5.95
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOC(=O)c1ccc(o1)CN(S(=O)(=O)c1c(C)cc(cc1C)C)Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)C
Isomeric SMILES CCOC(=O)c1ccc(o1)CN(S(=O)(=O)c1c(C)cc(cc1C)C)Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)C
InChI InChI=1S/C31H33NO7S2/c1-6-38-31(33)29-15-14-27(39-29)20-32(41(36,37)30-22(3)16-21(2)17-23(30)4)19-24-10-12-25(13-11-24)26-8-7-9-28(18-26)40(5,34)35/h7-18H,6,19-20H2,1-5H3
InChI Key HDZWHJYZJWLTAG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate
Database Links Click here for help
GtoPdb PubChem SID 252166892
PubChem CID 71478195
Search Google for chemical match using the InChIKey HDZWHJYZJWLTAG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDZWHJYZJWLTAG
Search UniChem for chemical match using the InChIKey HDZWHJYZJWLTAG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HDZWHJYZJWLTAG

Product suppliers

View disclaimer

Tocris
SR 9238
Cat. No. 5854