About N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 25234655) has the molecular formula C24H26FN3O5S
and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide |
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| PubChem CID | 25234655 |
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| Molecular Formula | C24H26FN3O5S |
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| Molecular Weight | 487.55 g/mol |
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| Exact Mass | 487.16 |
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| IUPAC Name | N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide |
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| SMILES | COc1c(/C=C/c2ccc(NS(C)(=O)=O)c(F)c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C |
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| InChI | InChI=1S/C24H26FN3O5S/c1-24(2,3)18-14-17(28-11-10-21(29)26-23(28)30)13-16(22(18)33-4)8-6-15-7-9-20(19(25)12-15)27-34(5,31)32/h6-14,27H,1-5H3,(H,26,29,30)/b8-6+ |
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| InChIKey | IPQZQHWJLZZJQG-SOFGYWHQSA-N |
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| XLogP | 3.51 |
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| TPSA | 110.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.55 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide (CID 25234655) is N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)c(F)c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is IPQZQHWJLZZJQG-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-24(2,3)18-14-17(28-11-10-21(29)26-23(28)30)13-16(22(18)33-4)8-6-15-7-9-20(19(25)12-15)27-34(5,31)32/h6-14,27H,1-5H3,(H,26,29,30)/b8-6+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 487.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 25234655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).