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Summary
Name:2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:C22 H21 F3 N2 O6 S2
Formal charge:0
Formula weight:530.537 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
OpenEye OEToolkits1.7.62,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1R,2S)-2-oxidanyl-1,2-diphenyl-ethyl]amino]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2ccccc2)S(=O)(=O)N)CCO
InChIInChI1.03InChI=1S/C22H21F3N2O6S2/c23-15-16(24)22(34(30,31)12-11-28)19(17(25)21(15)35(26,32)33)27-18(13-7-3-1-4-8-13)20(29)14-9-5-2-6-10-14/h1-10,18,20,27-29H,11-12H2,(H2,26,32,33)/t18-,20+/m1/s1
InChIKeyInChI1.03ZOZJONWJZVJBCD-QUCCMNQESA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(C(c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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PDB entries from 2024-08-07

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