O9A

5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide

Created:	2019-06-19
Last modified:	2020-04-01

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1 entries where O9A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	17

2D diagram of O9A

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Chemical Component Summary
Name	5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
Systematic Name (OpenEye OEToolkits)	5-ethoxy-2-fluoranyl-3-methyl-~{N}'-naphthalen-2-ylsulfonyl-benzohydrazide
Formula	C₂₀ H₁₉ F N₂ O₄ S
Molecular Weight	402.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C(=O)NNS(c1cc2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C
SMILES	CACTVS	3.385	CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)F)C
Canonical SMILES	CACTVS	3.385	CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)F)C
InChI	InChI	1.03	InChI=1S/C20H19FN2O4S/c1-3-27-16-10-13(2)19(21)18(12-16)20(24)22-23-28(25,26)17-9-8-14-6-4-5-7-15(14)11-17/h4-12,23H,3H2,1-2H3,(H,22,24)
InChIKey	InChI	1.03	ZHPGBCFNKHBCKG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146014942

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.