About 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 42876073) has the molecular formula C27H36ClN5O2S
and a molecular weight of 530.14 g/mol. Its IUPAC name is 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide |
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| PubChem CID | 42876073 |
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| Molecular Formula | C27H36ClN5O2S |
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| Molecular Weight | 530.14 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | 4-chloro-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(Cl)cc3)c(C)nn2-c2ccccc2)CC1 |
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| InChI | InChI=1S/C27H36ClN5O2S/c1-5-30-15-17-31(18-16-30)27-26(22(4)29-33(27)24-9-7-6-8-10-24)20-32(19-21(2)3)36(34,35)25-13-11-23(28)12-14-25/h6-14,21H,5,15-20H2,1-4H3 |
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| InChIKey | ULUVJASKKPLDEO-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.14 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 42876073) is 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-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(Cl)cc3)c(C)nn2-c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ULUVJASKKPLDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2S/c1-5-30-15-17-31(18-16-30)27-26(22(4)29-33(27)24-9-7-6-8-10-24)20-32(19-21(2)3)36(34,35)25-13-11-23(28)12-14-25/h6-14,21H,5,15-20H2,1-4H3.
What are the key properties of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 530.14 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 42876073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).