About 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10188517) has the molecular formula C29H34N4O7S
and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide |
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| PubChem CID | 10188517 |
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| Molecular Formula | C29H34N4O7S |
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| Molecular Weight | 582.68 g/mol |
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| Exact Mass | 582.21 |
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| IUPAC Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO |
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| InChI | InChI=1S/C29H34N4O7S/c1-29(2,3)21-11-13-22(14-12-21)41(35,36)32-26-25(40-24-10-6-5-9-23(24)37-4)27(39-18-8-7-17-34)31-28(30-26)33-15-19-38-20-16-33/h5-6,9-14,34H,15-20H2,1-4H3,(H,30,31,32) |
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| InChIKey | NXZDWYHCLMUTOJ-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 132.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.68 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide (CID 10188517) is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO.
What is the InChIKey of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is NXZDWYHCLMUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-29(2,3)21-11-13-22(14-12-21)41(35,36)32-26-25(40-24-10-6-5-9-23(24)37-4)27(39-18-8-7-17-34)31-28(30-26)33-15-19-38-20-16-33/h5-6,9-14,34H,15-20H2,1-4H3,(H,30,31,32).
What are the key properties of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10188517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).