About N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (PubChem CID 130383840) has the molecular formula C23H27FN4O5S2
and a molecular weight of 522.62 g/mol. Its IUPAC name is N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.
Molecular Properties
| Compound Name | N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide |
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| PubChem CID | 130383840 |
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| Molecular Formula | C23H27FN4O5S2 |
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| Molecular Weight | 522.62 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide |
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| SMILES | COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1F |
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| InChI | InChI=1S/C23H27FN4O5S2/c1-13(15-6-8-33-9-7-15)26-23-27-14(2)21(34-23)16-10-20(22(32-3)25-12-16)35(30,31)28-19-5-4-17(29)11-18(19)24/h4-5,10-13,15,28-29H,6-9H2,1-3H3,(H,26,27) |
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| InChIKey | PWLKNBKTTADNFK-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 122.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.62 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (CID 130383840) is N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1F.
What is the InChIKey of N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The InChIKey is PWLKNBKTTADNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S2/c1-13(15-6-8-33-9-7-15)26-23-27-14(2)21(34-23)16-10-20(22(32-3)25-12-16)35(30,31)28-19-5-4-17(29)11-18(19)24/h4-5,10-13,15,28-29H,6-9H2,1-3H3,(H,26,27).
What are the key properties of N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide has a molecular weight of 522.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hydroxyphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 130383840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).