WT0

(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Created: 2022-10-17
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count4
Bond Count60
Aromatic Bond Count12
2D diagram of WT0
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Chemical Component Summary

Name(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-1-[[3-[[(3-bromanyl-5-methylsulfonyl-phenyl)amino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
FormulaC21 H27 Br N2 O6 S
Molecular Weight515.418
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1
SMILESCACTVS3.385C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)c1
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
InChIInChI1.06 InChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyInChI1.06 MEVZWRPYGMTMRS-PLACYPQZSA-N

Related Resource References

Resource NameReference
PubChem 166625086