A1H92

3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide

Created:	2024-04-30
Last modified:	2025-05-14

Find Related PDB Entry
1 entries where A1H92 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	6

2D diagram of A1H92

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	3-(cyclooctylamino)-5-ethoxy-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide
Formula	C₁₉ H₃₀ F₂ N₂ O₆ S₂
Molecular Weight	484.578
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
Canonical SMILES	CACTVS	3.385	CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
InChI	InChI	1.06	InChI=1S/C19H30F2N2O6S2/c1-2-29-17-15(21)18(31(22,27)28)14(20)16(19(17)30(25,26)12-8-11-24)23-13-9-6-4-3-5-7-10-13/h13,23-24H,2-12H2,1H3,(H2,22,27,28)
InChIKey	InChI	1.06	HVTLSUDQRPQLKK-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.