A1H89

3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide

Created:	2024-04-24
Last modified:	2025-05-14

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1 entries where A1H89 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	6

2D diagram of A1H89

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Chemical Component Summary
Name	3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide
Synonyms	3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide
Formula	C₁₈ H₂₈ F₂ N₂ O₆ S₂
Molecular Weight	470.552
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
Canonical SMILES	CACTVS	3.385	COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
InChI	InChI	1.06	InChI=1S/C18H28F2N2O6S2/c1-28-16-14(20)17(30(21,26)27)13(19)15(18(16)29(24,25)11-7-10-23)22-12-8-5-3-2-4-6-9-12/h12,22-23H,2-11H2,1H3,(H2,21,26,27)
InChIKey	InChI	1.06	DHFDRZGKBUTUPS-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.