ZW4

(S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride

Created: 2023-04-07
Last modified:  2024-06-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count64
Aromatic Bond Count12
2D diagram of ZW4
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
Systematic Name (OpenEye OEToolkits)[2,6-bis(chloranyl)-4-[[[3-[(dimethylamino)methyl]azetidin-1-yl]-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
FormulaC23 H27 Cl2 F N4 O3 S
Molecular Weight529.455
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CC(CN(C)C)C2)cc1Cl
SMILESCACTVS3.385CN(C)CC1CN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CN(C)CC1CN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
Canonical SMILESCACTVS3.385 CN(C)CC1CN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)CC1CN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F
InChIInChI1.06 InChI=1S/C23H27Cl2FN4O3S/c1-28(2)12-16-13-30(14-16)34(26,32)27-18-10-19(24)22(20(25)11-18)23(31)29-8-9-33-21(15-29)17-6-4-3-5-7-17/h3-7,10-11,16,21H,8-9,12-15H2,1-2H3/t21-,34-/m1/s1
InChIKeyInChI1.06 CSVDOHTVDZZGEP-JTMIDMFHSA-N

Related Resource References

Resource NameReference
PubChem 171393588