E4031   Click here for help

GtoPdb Ligand ID: 2605

Synonyms: E 4031 | E-4031
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 87.75
Molecular weight 401.18
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C
Isomeric SMILES Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C
InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
InChI Key SRUISGSHWFJION-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
Synonyms Click here for help
E 4031 | E-4031
Database Links Click here for help
CAS Registry No. 113558-89-7 (source: Scifinder)
ChEMBL Ligand CHEMBL327980
GtoPdb PubChem SID 135650215
PubChem CID 3185
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Search UniChem for chemical match using the InChIKey SRUISGSHWFJION-UHFFFAOYSA-N
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Wikipedia E-4031