About 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 46078078) has the molecular formula C31H45N5O2S
and a molecular weight of 551.80 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide |
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| PubChem CID | 46078078 |
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| Molecular Formula | C31H45N5O2S |
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| Molecular Weight | 551.80 g/mol |
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| Exact Mass | 551.33 |
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| IUPAC Name | 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide |
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| SMILES | CCN1CCN(c2c(CN(CC(C)C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)nn2-c2ccccc2)CC1 |
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| InChI | InChI=1S/C31H45N5O2S/c1-8-33-18-20-34(21-19-33)30-29(25(4)32-36(30)27-12-10-9-11-13-27)23-35(22-24(2)3)39(37,38)28-16-14-26(15-17-28)31(5,6)7/h9-17,24H,8,18-23H2,1-7H3 |
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| InChIKey | UFCAFUXJXVQGOC-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 61.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.80 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 46078078) is 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is CCN1CCN(c2c(CN(CC(C)C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)nn2-c2ccccc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is UFCAFUXJXVQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2S/c1-8-33-18-20-34(21-19-33)30-29(25(4)32-36(30)27-12-10-9-11-13-27)23-35(22-24(2)3)39(37,38)28-16-14-26(15-17-28)31(5,6)7/h9-17,24H,8,18-23H2,1-7H3.
What are the key properties of 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 551.80 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 46078078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).