6Z9

3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

Created: 2016-07-28
Last modified:  2017-08-16

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of 6Z9
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Chemical Component Summary

Name3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
FormulaC18 H19 F3 N2 O5 S2
Molecular Weight464.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
SMILESOpenEye OEToolkits2.0.5c1ccc2c(c1)CCCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
Canonical SMILESOpenEye OEToolkits2.0.5 c1ccc2c(c1)CCC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
InChIInChI1.03 InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
InChIKeyInChI1.03 FFYQSPGIPXYOLF-LBPRGKRZSA-N

Related Resource References

Resource NameReference
PubChem 73774930