About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 4300344) has the molecular formula C28H33ClN4O6S
and a molecular weight of 589.11 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.
Molecular Properties
| Compound Name | [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate |
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| PubChem CID | 4300344 |
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| Molecular Formula | C28H33ClN4O6S |
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| Molecular Weight | 589.11 g/mol |
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| Exact Mass | 588.18 |
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| IUPAC Name | [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate |
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| SMILES | CCN(C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl)C1CCCCC1 |
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| InChI | InChI=1S/C28H33ClN4O6S/c1-4-32(20-11-7-5-8-12-20)25(34)18-39-28(36)23-17-22(15-16-24(23)29)40(37,38)30-26-19(2)31(3)33(27(26)35)21-13-9-6-10-14-21/h6,9-10,13-17,20,30H,4-5,7-8,11-12,18H2,1-3H3 |
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| InChIKey | PZZULCQDQNTFAV-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 119.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 589.11 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 4300344) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is CCN(C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The InChIKey is PZZULCQDQNTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O6S/c1-4-32(20-11-7-5-8-12-20)25(34)18-39-28(36)23-17-22(15-16-24(23)29)40(37,38)30-26-19(2)31(3)33(27(26)35)21-13-9-6-10-14-21/h6,9-10,13-17,20,30H,4-5,7-8,11-12,18H2,1-3H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 589.11 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 4300344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).