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A1H89

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
Formula:C18 H28 F2 N2 O6 S2
Formal charge:0
Formula weight:470.552 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=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)
InChIKeyInChI1.06DHFDRZGKBUTUPS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
SMILESCACTVS3.385COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits2.0.7COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F

248335

PDB entries from 2026-01-28

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