About ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate
ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate (PubChem CID 25177040) has the molecular formula C32H29ClN4O6S
and a molecular weight of 633.13 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate.
Molecular Properties
| Compound Name | ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate |
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| PubChem CID | 25177040 |
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| Molecular Formula | C32H29ClN4O6S |
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| Molecular Weight | 633.13 g/mol |
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| Exact Mass | 632.15 |
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| IUPAC Name | ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate |
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| SMILES | CCOC(=O)c1ccccc1COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)cc3)CC2(O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C32H29ClN4O6S/c1-2-42-30(38)28-11-7-6-8-23(28)20-43-26-16-12-22(13-17-26)29-32(39,24-9-4-3-5-10-24)21-37(35-29)31(34)36-44(40,41)27-18-14-25(33)15-19-27/h3-19,39H,2,20-21H2,1H3,(H2,34,36) |
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| InChIKey | HHWPUARDUPKPAL-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 143.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 633.13 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The IUPAC name of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate (CID 25177040) is ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccccc1COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)cc3)CC2(O)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The InChIKey is HHWPUARDUPKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O6S/c1-2-42-30(38)28-11-7-6-8-23(28)20-43-26-16-12-22(13-17-26)29-32(39,24-9-4-3-5-10-24)21-37(35-29)31(34)36-44(40,41)27-18-14-25(33)15-19-27/h3-19,39H,2,20-21H2,1H3,(H2,34,36).
What are the key properties of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate has a molecular weight of 633.13 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 25177040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).