About methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate
methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 18176693) has the molecular formula C28H27N3O7S
and a molecular weight of 549.61 g/mol. Its IUPAC name is methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate |
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| PubChem CID | 18176693 |
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| Molecular Formula | C28H27N3O7S |
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| Molecular Weight | 549.61 g/mol |
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| Exact Mass | 549.16 |
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| IUPAC Name | methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate |
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| SMILES | COC(=O)C(Cc1ccc(OCC2CN(c3cccc(C#N)c3)C(=O)O2)cc1)NS(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C28H27N3O7S/c1-19-6-12-25(13-7-19)39(34,35)30-26(27(32)36-2)15-20-8-10-23(11-9-20)37-18-24-17-31(28(33)38-24)22-5-3-4-21(14-22)16-29/h3-14,24,26,30H,15,17-18H2,1-2H3 |
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| InChIKey | LDCZZCJJPIXEHL-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 135.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.61 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 18176693) is methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1ccc(OCC2CN(c3cccc(C#N)c3)C(=O)O2)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LDCZZCJJPIXEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-19-6-12-25(13-7-19)39(34,35)30-26(27(32)36-2)15-20-8-10-23(11-9-20)37-18-24-17-31(28(33)38-24)22-5-3-4-21(14-22)16-29/h3-14,24,26,30H,15,17-18H2,1-2H3.
What are the key properties of methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 549.61 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(3-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18176693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).