A1ADC

[2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Created: 2024-01-19
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 A1ADC
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Chemical Component Summary

Name[2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
Systematic Name (OpenEye OEToolkits)[2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
FormulaC23 H28 Cl F N4 O3 S
Molecular Weight495.01
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
SMILESCACTVS3.385CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)(=O)F
Canonical SMILESCACTVS3.385 CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F
InChIInChI1.06 InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22+,33+/m0/s1
InChIKeyInChI1.06 BERGFUUTFFRLQM-ADUORFRMSA-N

Related Resource References

Resource NameReference
PubChem 171393594