XR7

N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)

Created: 2021-01-07
Last modified:  2022-01-12

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Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count0
Bond Count116
Aromatic Bond Count24
2D diagram of XR7
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Chemical Component Summary

NameN,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
Systematic Name (OpenEye OEToolkits)~{N}-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)phenyl]ethanesulfonamide
FormulaC44 H50 N4 O11 S2
Molecular Weight875.018
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O)CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN(C)C(=O)c6ccccc56
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)CC
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O)CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN(C)C(=O)c6ccccc56
Canonical SMILESOpenEye OEToolkits2.0.7 CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)CC
InChIInChI1.03 InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3
InChIKeyInChI1.03 VGOFJMULWAVDMV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 162394475