A1EQH

3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3H-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride

Created:	2025-05-15
Last modified:	2025-06-25

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1 entries where A1EQH is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	18

2D diagram of A1EQH

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Chemical Component Summary
Name	3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3H-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride
Systematic Name (OpenEye OEToolkits)	3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride
Formula	C₂₁ H₁₇ F₂ N₃ O₄ S
Molecular Weight	445.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3
SMILES	OpenEye OEToolkits	2.0.7	CCNc1cc(cc2c1NC(=O)N2c3ccc(cc3)Oc4cccc(c4)S(=O)(=O)F)F
Canonical SMILES	CACTVS	3.385	CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCNc1cc(cc2c1NC(=O)N2c3ccc(cc3)Oc4cccc(c4)S(=O)(=O)F)F
InChI	InChI	1.06	InChI=1S/C21H17F2N3O4S/c1-2-24-18-10-13(22)11-19-20(18)25-21(27)26(19)14-6-8-15(9-7-14)30-16-4-3-5-17(12-16)31(23,28)29/h3-12,24H,2H2,1H3,(H,25,27)
InChIKey	InChI	1.06	SOZNBDVDUWCDFT-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.