About (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
(2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217556) has the molecular formula C26H31FN2O6S
and a molecular weight of 518.61 g/mol. Its IUPAC name is (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
Molecular Properties
| Compound Name | (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide |
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| PubChem CID | 129217556 |
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| Molecular Formula | C26H31FN2O6S |
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| Molecular Weight | 518.61 g/mol |
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| Exact Mass | 518.19 |
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| IUPAC Name | (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide |
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| SMILES | Cc1ccc(-c2cc3c(cc2F)C(=O)N(CC[C@](C)(C(=O)NOC2CCCCO2)S(C)(=O)=O)C3)cc1 |
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| InChI | InChI=1S/C26H31FN2O6S/c1-17-7-9-18(10-8-17)20-14-19-16-29(24(30)21(19)15-22(20)27)12-11-26(2,36(3,32)33)25(31)28-35-23-6-4-5-13-34-23/h7-10,14-15,23H,4-6,11-13,16H2,1-3H3,(H,28,31)/t23?,26-/m1/s1 |
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| InChIKey | VMLQQZTUFMYJQQ-ANWICMFUSA-N |
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| XLogP | 3.52 |
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| TPSA | 102.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.61 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217556) is (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is Cc1ccc(-c2cc3c(cc2F)C(=O)N(CC[C@](C)(C(=O)NOC2CCCCO2)S(C)(=O)=O)C3)cc1.
What is the InChIKey of (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is VMLQQZTUFMYJQQ-ANWICMFUSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c1-17-7-9-18(10-8-17)20-14-19-16-29(24(30)21(19)15-22(20)27)12-11-26(2,36(3,32)33)25(31)28-35-23-6-4-5-13-34-23/h7-10,14-15,23H,4-6,11-13,16H2,1-3H3,(H,28,31)/t23?,26-/m1/s1.
What are the key properties of (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 518.61 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-fluoro-6-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).