compound 9 [PMID: 22533316]

Ligand id: 6718

Name: compound 9 [PMID: 22533316]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 69.23
Molecular weight 464.23
XLogP 5.32
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-methyl-N-[(1s,4r)-4-{5-[(2-hydroxyethyl)(methyl)amino]pentyl}cyclohexyl]-4-(trifluoromethyl)benzene-1-sulfonamide
Database Links
ChEMBL Ligand CHEMBL2219825
GtoPdb PubChem SID 178103329
PubChem CID 71456888
Search Google for chemical match using the InChIKey YPKPOCIBCOOAFB-KESTWPANSA-N
Search Google for chemicals with the same backbone YPKPOCIBCOOAFB
Search UniChem for chemical match using the InChIKey YPKPOCIBCOOAFB-KESTWPANSA-N
Search UniChem for chemicals with the same backbone YPKPOCIBCOOAFB
Comments
The structure of this compound was taken from the article which describes its discovery [1]. PubChem CID 71456888 shows the non-chiral molecule.