JE5

8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide

Created: 2022-04-26
Last modified:  2022-09-07

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Chemical Details

Formal Charge1
Atom Count89
Chiral Atom Count0
Bond Count92
Aromatic Bond Count12
2D diagram of JE5
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Chemical Component Summary

Name8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
Systematic Name (OpenEye OEToolkits)azanylidene-[2-[2-[2-[2-[[4-[[2-(cyclohexylmethylcarbamoyl)-6-fluoranyl-4-oxidanylidene-chromen-8-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethylimino]azanium
FormulaC32 H40 F N6 O9 S
Molecular Weight703.758
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F
Canonical SMILESCACTVS3.385 Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F
InChIInChI1.06 InChI=1S/C32H39FN6O9S/c33-24-18-26-28(40)20-29(32(42)36-21-22-4-2-1-3-5-22)48-30(26)27(19-24)38-49(43,44)25-8-6-23(7-9-25)31(41)35-10-12-45-14-16-47-17-15-46-13-11-37-39-34/h6-9,18-20,22,34,38H,1-5,10-17,21H2,(H-,35,36,41,42)/p+1
InChIKeyInChI1.06 ZRZFXVZOMQBHDA-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 164889278