About 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline (PubChem CID 156804596) has the molecular formula C22H20Cl2FN5O2S
and a molecular weight of 508.41 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline.
Molecular Properties
| Compound Name | 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline |
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| PubChem CID | 156804596 |
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| Molecular Formula | C22H20Cl2FN5O2S |
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| Molecular Weight | 508.41 g/mol |
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| Exact Mass | 507.07 |
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| IUPAC Name | 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline |
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| SMILES | [H]N=S(C)(=O)c1ccc(/C(F)=C/C(=N\[H])c2cc(OC(C)c3c(Cl)cncc3Cl)ccc2N)cn1 |
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| InChI | InChI=1S/C22H20Cl2FN5O2S/c1-12(22-16(23)10-29-11-17(22)24)32-14-4-5-19(26)15(7-14)20(27)8-18(25)13-3-6-21(30-9-13)33(2,28)31/h3-12,27-28H,26H2,1-2H3/b18-8-,27-20+ |
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| InChIKey | GOIGIFOILHZOTK-RXZMQXAZSA-N |
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| XLogP | 5.92 |
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| TPSA | 125.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.41 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline (CID 156804596) is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The canonical SMILES for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline is [H]N=S(C)(=O)c1ccc(/C(F)=C/C(=N\[H])c2cc(OC(C)c3c(Cl)cncc3Cl)ccc2N)cn1.
What is the InChIKey of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The InChIKey is GOIGIFOILHZOTK-RXZMQXAZSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2S/c1-12(22-16(23)10-29-11-17(22)24)32-14-4-5-19(26)15(7-14)20(27)8-18(25)13-3-6-21(30-9-13)33(2,28)31/h3-12,27-28H,26H2,1-2H3/b18-8-,27-20+.
What are the key properties of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline has a molecular weight of 508.41 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-3-fluoro-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline is sourced from PubChem (CID 156804596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).