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V90

Summary
Name:2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Formula:C16 H23 F3 N2 O3 S2
Formal charge:0
Formula weight:412.491 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
OpenEye OEToolkits1.7.62-(cyclooctylamino)-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCCCCC1
InChIInChI1.03InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
InChIKeyInChI1.03ZUTOCUUMVDYVHW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
SMILES_CANONICALOpenEye OEToolkits1.7.6C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F
SMILESOpenEye OEToolkits1.7.6C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F

218853

PDB entries from 2024-04-24

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