RS67506   

GtoPdb Ligand ID: 3230

Synonyms: RS-67506
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 110.11
Molecular weight 417.15
XLogP 1.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)CCNS(=O)(=O)C)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)CCNS(=O)(=O)C)Cl
InChI InChI=1S/C18H28ClN3O4S/c1-26-18-12-16(20)15(19)11-14(18)17(23)4-3-13-5-8-22(9-6-13)10-7-21-27(2,24)25/h11-13,21H,3-10,20H2,1-2H3
InChI Key UATDVRSFFGFTAI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-{4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide
Synonyms
RS-67506
Database Links
CAS Registry No. 160845-97-6 (source: Scifinder)
ChEMBL Ligand CHEMBL83899
GtoPdb PubChem SID 178100287
PubChem CID 133076
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