A1IVD

N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide

Created:	2024-11-28
Last modified:	2025-06-04

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1 entries where A1IVD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

2D diagram of A1IVD

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Chemical Component Summary
Name	N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
Formula	C₂₂ H₂₆ F₃ N₃ O₄ S₂
Molecular Weight	517.585
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
SMILES	OpenEye OEToolkits	2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4
Canonical SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4
InChI	InChI	1.06	InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKey	InChI	1.06	OUXVDEHHRJIYFH-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.