603

~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide

Created:2016-01-07
Last modified:  2016-03-30

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count65
Aromatic Bond Count18
2D diagram of 603

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Chemical Component Summary

Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
FormulaC26 H25 N3 O7 S
Molecular Weight523.558
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4ccccc4
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)c2cccc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O
Canonical SMILESCACTVS3.385 O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O
InChIInChI1.03 InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1
InChIKeyInChI1.03 MPZFVCYRXPGUGA-YLLXKFEGSA-N

Related Resource References

Resource NameReference
PubChem 118797896