About N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 58137416) has the molecular formula C22H23F6N3O4S
and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide |
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| PubChem CID | 58137416 |
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| Molecular Formula | C22H23F6N3O4S |
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| Molecular Weight | 539.50 g/mol |
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| Exact Mass | 539.13 |
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| IUPAC Name | N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide |
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| SMILES | [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC(C)=O)cc(S(F)(F)(F)(F)F)c1 |
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| InChI | InChI=1S/C22H23F6N3O4S/c1-4-34-18-8-14-10-31(22(29)19(14)20(23)21(18)35-5-2)11-17(33)13-6-15(30-12(3)32)9-16(7-13)36(24,25,26,27)28/h6-9,29H,4-5,10-11H2,1-3H3,(H,30,32)/b29-22- |
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| InChIKey | VDUYAAGQPGBYJK-IADYIPOJSA-N |
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| XLogP | 6.26 |
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| TPSA | 91.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.50 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The IUPAC name of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 58137416) is N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The canonical SMILES for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC(C)=O)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The InChIKey is VDUYAAGQPGBYJK-IADYIPOJSA-N. The full InChI is InChI=1S/C22H23F6N3O4S/c1-4-34-18-8-14-10-31(22(29)19(14)20(23)21(18)35-5-2)11-17(33)13-6-15(30-12(3)32)9-16(7-13)36(24,25,26,27)28/h6-9,29H,4-5,10-11H2,1-3H3,(H,30,32)/b29-22-.
What are the key properties of N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 539.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 58137416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).