About 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 167337379) has the molecular formula C32H36FN5O2S
and a molecular weight of 573.74 g/mol. Its IUPAC name is 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.
Molecular Properties
| Compound Name | 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline |
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| PubChem CID | 167337379 |
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| Molecular Formula | C32H36FN5O2S |
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| Molecular Weight | 573.74 g/mol |
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| Exact Mass | 573.26 |
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| IUPAC Name | 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline |
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| SMILES | [H]/N=C/c1cc(C2(Cc3ccccc3)CCN(S(=O)(=O)c3cnn(CCC)c3)CC2)c(C)cc1Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C32H36FN5O2S/c1-3-15-37-23-29(22-35-37)41(39,40)38-16-13-32(14-17-38,20-25-7-5-4-6-8-25)30-19-26(21-34)31(18-24(30)2)36-28-11-9-27(33)10-12-28/h4-12,18-19,21-23,34,36H,3,13-17,20H2,1-2H3/b34-21+ |
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| InChIKey | FNJOTMVJOFUCME-KEIPNQJHSA-N |
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| XLogP | 6.45 |
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| TPSA | 91.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.74 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The IUPAC name of 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 167337379) is 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.
What is the SMILES notation for 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The canonical SMILES for 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc(C2(Cc3ccccc3)CCN(S(=O)(=O)c3cnn(CCC)c3)CC2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The InChIKey is FNJOTMVJOFUCME-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H36FN5O2S/c1-3-15-37-23-29(22-35-37)41(39,40)38-16-13-32(14-17-38,20-25-7-5-4-6-8-25)30-19-26(21-34)31(18-24(30)2)36-28-11-9-27(33)10-12-28/h4-12,18-19,21-23,34,36H,3,13-17,20H2,1-2H3/b34-21+.
What are the key properties of 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 573.74 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 167337379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).