About 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide
2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide (PubChem CID 89404827) has the molecular formula C22H22FIN4O4S2
and a molecular weight of 616.48 g/mol. Its IUPAC name is 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide |
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| PubChem CID | 89404827 |
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| Molecular Formula | C22H22FIN4O4S2 |
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| Molecular Weight | 616.48 g/mol |
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| Exact Mass | 616.01 |
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| IUPAC Name | 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide |
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| SMILES | O=C(COc1ccc(CI)c(F)c1)NCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 |
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| InChI | InChI=1S/C22H22FIN4O4S2/c23-20-9-18(4-1-16(20)10-24)32-14-21(29)26-11-15-12-28(13-15)17-2-5-19(6-3-17)34(30,31)27-22-25-7-8-33-22/h1-9,15H,10-14H2,(H,25,27)(H,26,29) |
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| InChIKey | OCTKZSSOAKXPGX-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 616.48 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide (CID 89404827) is 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide is O=C(COc1ccc(CI)c(F)c1)NCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1.
What is the InChIKey of 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide?
The InChIKey is OCTKZSSOAKXPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN4O4S2/c23-20-9-18(4-1-16(20)10-24)32-14-21(29)26-11-15-12-28(13-15)17-2-5-19(6-3-17)34(30,31)27-22-25-7-8-33-22/h1-9,15H,10-14H2,(H,25,27)(H,26,29).
What are the key properties of 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide?
2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide has a molecular weight of 616.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide is sourced from PubChem (CID 89404827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).