About 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide (PubChem CID 74381128) has the molecular formula C25H26ClN5O5S
and a molecular weight of 544.03 g/mol. Its IUPAC name is 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide |
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| PubChem CID | 74381128 |
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| Molecular Formula | C25H26ClN5O5S |
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| Molecular Weight | 544.03 g/mol |
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| Exact Mass | 543.13 |
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| IUPAC Name | 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide |
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| SMILES | CS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ccn(Cc3ccc(C(N)=O)cc3)n2)cc1Cl |
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| InChI | InChI=1S/C25H26ClN5O5S/c1-37(34,35)21-11-10-18(14-20(21)26)23(30-36-19-4-2-3-5-19)25(33)28-22-12-13-31(29-22)15-16-6-8-17(9-7-16)24(27)32/h6-14,19H,2-5,15H2,1H3,(H2,27,32)(H,28,29,33) |
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| InChIKey | OUVURNINULJMTK-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 145.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 544.03 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide (CID 74381128) is 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide is CS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ccn(Cc3ccc(C(N)=O)cc3)n2)cc1Cl.
What is the InChIKey of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The InChIKey is OUVURNINULJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5S/c1-37(34,35)21-11-10-18(14-20(21)26)23(30-36-19-4-2-3-5-19)25(33)28-22-12-13-31(29-22)15-16-6-8-17(9-7-16)24(27)32/h6-14,19H,2-5,15H2,1H3,(H2,27,32)(H,28,29,33).
What are the key properties of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide has a molecular weight of 544.03 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 74381128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).