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5EF

Summary
Name:3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:C17 H17 F3 N2 O5 S2
Formal charge:0
Formula weight:450.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
OpenEye OEToolkits1.9.23-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
InChIInChI1.03InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
InChIKeyInChI1.03WMOJSIMFSAOOLP-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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PDB entries from 2024-07-10

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