A1IDV

3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide

Created:2024-06-06
Last modified:  2024-12-18

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count61
Aromatic Bond Count6
2D diagram of A1IDV

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Chemical Component Summary

Name3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
FormulaC20 H29 F3 N2 O4 S2
Molecular Weight482.58
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](N)(=O)=O
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCCC=CCC2
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/CC2)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)N[C@@H]2CCCCCCC/C=C\CC2
InChIInChI1.06 InChI=1S/C20H29F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h6,8,14,25H,2-5,7,9-13H2,1H3,(H2,24,28,29)/b8-6-/t14-/m0/s1
InChIKeyInChI1.06 BRPUBDQEZQYBOW-QPBFKRLHSA-N

Related Resource References

Resource NameReference
PubChem 172636013