A1ADU

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

Created: 2024-01-29
Last modified:  2024-06-05

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count64
Aromatic Bond Count12
2D diagram of A1ADU
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Chemical Component Summary

Name(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
Systematic Name (OpenEye OEToolkits)[2,6-bis(chloranyl)-4-[[[(3~{R})-3-(dimethylamino)pyrrolidin-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)N2CCC(C2)N(C)C)cc1Cl
SMILESCACTVS3.385CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CN(C)C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
Canonical SMILESCACTVS3.385 CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)[C@@H]1CCN(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)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1
InChIKeyInChI1.06 OKUDLLICJLGJGV-ADTJAAABSA-N

Related Resource References

Resource NameReference
PubChem 171393592