5DU

2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

Created:2015-09-11
Last modified:  2016-09-28

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count46
Aromatic Bond Count12
2D diagram of 5DU
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Chemical Component Summary

Name2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide
FormulaC17 H17 F3 N2 O3 S2
Molecular Weight418.454
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[CH]2CCc3ccccc23
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F
InChIInChI1.03 InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
InChIKeyInChI1.03 HYCVHVOZJGSFTR-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 73776356