WQN

1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone

Created:	2023-10-10
Last modified:	2025-03-19

Find Related PDB Entry
1 entries where WQN is found as a standalone ligand3 entries where WQN is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	6

2D diagram of WQN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
Systematic Name (OpenEye OEToolkits)	1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
Formula	C₁₄ H₁₆ Br Cl N₂ O₄ S
Molecular Weight	423.71
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(Br)cc3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)Br
Canonical SMILES	CACTVS	3.385	ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(Br)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)Br
InChI	InChI	1.06	InChI=1S/C14H16BrClN2O4S/c15-11-1-3-12(4-2-11)23(20,21)18-5-6-22-14(10-18)8-17(9-14)13(19)7-16/h1-4H,5-10H2
InChIKey	InChI	1.06	JYJPDISSKQJQGN-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.