A1A1N

N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide

Created:	2024-08-12
Last modified:	2025-08-13

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1 entries where A1A1N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

2D diagram of A1A1N

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Chemical Component Summary
Name	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]-3-fluoranyl-phenyl]ethanesulfonamide
Formula	C₁₈ H₂₁ Cl F N₅ O₃ S
Molecular Weight	441.907
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(NS(=O)(=O)CC)cc1F)N1CCN(CC1)c1ccc(Cl)nn1
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
InChI	InChI	1.06	InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-14-4-3-13(15(20)12-14)11-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,12,23H,2,7-11H2,1H3
InChIKey	InChI	1.06	BJEDISCNIWIEME-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.