About 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid
2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid (PubChem CID 46834424) has the molecular formula C25H23ClN4O6S
and a molecular weight of 543.00 g/mol. Its IUPAC name is 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid |
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| PubChem CID | 46834424 |
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| Molecular Formula | C25H23ClN4O6S |
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| Molecular Weight | 543.00 g/mol |
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| Exact Mass | 542.10 |
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| IUPAC Name | 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid |
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| SMILES | COc1ccc(C2=NN(/C(=N/CC(=O)O)NS(=O)(=O)c3cccc(Cl)c3)CC2(O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C25H23ClN4O6S/c1-36-20-12-10-17(11-13-20)23-25(33,18-6-3-2-4-7-18)16-30(28-23)24(27-15-22(31)32)29-37(34,35)21-9-5-8-19(26)14-21/h2-14,33H,15-16H2,1H3,(H,27,29)(H,31,32) |
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| InChIKey | VESNRTQTTSTUCA-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 140.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 543.00 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 3 |
| 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 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid?
The IUPAC name of 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid (CID 46834424) is 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid is COc1ccc(C2=NN(/C(=N/CC(=O)O)NS(=O)(=O)c3cccc(Cl)c3)CC2(O)c2ccccc2)cc1.
What is the InChIKey of 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid?
The InChIKey is VESNRTQTTSTUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6S/c1-36-20-12-10-17(11-13-20)23-25(33,18-6-3-2-4-7-18)16-30(28-23)24(27-15-22(31)32)29-37(34,35)21-9-5-8-19(26)14-21/h2-14,33H,15-16H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid?
2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid has a molecular weight of 543.00 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-chlorophenyl)sulfonylamino]-[4-hydroxy-5-(4-methoxyphenyl)-4-phenyl-3H-pyrazol-2-yl]methylidene]amino]acetic acid is sourced from PubChem (CID 46834424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).