About ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate
ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate (PubChem CID 22281989) has the molecular formula C25H29N3O8S
and a molecular weight of 531.59 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate.
Molecular Properties
| Compound Name | ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate |
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| PubChem CID | 22281989 |
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| Molecular Formula | C25H29N3O8S |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.17 |
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| IUPAC Name | ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate |
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| SMILES | CCOC(=O)C(C)(C)c1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OCCO)nn2C)cc1 |
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| InChI | InChI=1S/C25H29N3O8S/c1-5-33-24(30)25(2,3)17-7-9-18(10-8-17)37(31,32)27-22-21(23(26-28(22)4)34-13-12-29)16-6-11-19-20(14-16)36-15-35-19/h6-11,14,27,29H,5,12-13,15H2,1-4H3 |
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| InChIKey | SIMUREXDZXVAJG-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 138.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate (CID 22281989) is ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OCCO)nn2C)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate?
The InChIKey is SIMUREXDZXVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-5-33-24(30)25(2,3)17-7-9-18(10-8-17)37(31,32)27-22-21(23(26-28(22)4)34-13-12-29)16-6-11-19-20(14-16)36-15-35-19/h6-11,14,27,29H,5,12-13,15H2,1-4H3.
What are the key properties of ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate?
ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate has a molecular weight of 531.59 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 22281989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).