About N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (PubChem CID 130383708) has the molecular formula C23H26ClFN4O4S2
and a molecular weight of 541.07 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 | 130383708 |
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| Molecular Formula | C23H26ClFN4O4S2 |
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| Molecular Weight | 541.07 g/mol |
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| Exact Mass | 540.11 |
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| IUPAC Name | N-(2-chloro-4-fluorophenyl)-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(F)cc1Cl |
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| InChI | InChI=1S/C23H26ClFN4O4S2/c1-13(15-6-8-33-9-7-15)27-23-28-14(2)21(34-23)16-10-20(22(32-3)26-12-16)35(30,31)29-19-5-4-17(25)11-18(19)24/h4-5,10-13,15,29H,6-9H2,1-3H3,(H,27,28) |
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| InChIKey | PEIVCLPTXAYQQV-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 102.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.07 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (CID 130383708) is N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The InChIKey is PEIVCLPTXAYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O4S2/c1-13(15-6-8-33-9-7-15)27-23-28-14(2)21(34-23)16-10-20(22(32-3)26-12-16)35(30,31)29-19-5-4-17(25)11-18(19)24/h4-5,10-13,15,29H,6-9H2,1-3H3,(H,27,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide has a molecular weight of 541.07 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 130383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).