About methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate
methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate (PubChem CID 58755370) has the molecular formula C28H26ClFN2O6S
and a molecular weight of 573.04 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate |
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| PubChem CID | 58755370 |
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| Molecular Formula | C28H26ClFN2O6S |
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| Molecular Weight | 573.04 g/mol |
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| Exact Mass | 572.12 |
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| IUPAC Name | methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate |
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| SMILES | COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OCc3c(-c4ccccc4F)noc3C(C)C)cc2Cl)c1 |
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| InChI | InChI=1S/C28H26ClFN2O6S/c1-17(2)27-22(26(31-38-27)21-10-5-6-11-24(21)30)16-37-19-12-13-25(23(29)15-19)32(3)39(34,35)20-9-7-8-18(14-20)28(33)36-4/h5-15,17H,16H2,1-4H3 |
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| InChIKey | FFYLSDCZFRWCJA-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 98.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.04 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate (CID 58755370) is methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OCc3c(-c4ccccc4F)noc3C(C)C)cc2Cl)c1.
What is the InChIKey of methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate?
The InChIKey is FFYLSDCZFRWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O6S/c1-17(2)27-22(26(31-38-27)21-10-5-6-11-24(21)30)16-37-19-12-13-25(23(29)15-19)32(3)39(34,35)20-9-7-8-18(14-20)28(33)36-4/h5-15,17H,16H2,1-4H3.
What are the key properties of methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate?
methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate has a molecular weight of 573.04 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate is sourced from PubChem (CID 58755370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).