About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone (PubChem CID 143534574) has the molecular formula C28H47N5O6S
and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone |
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| PubChem CID | 143534574 |
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| Molecular Formula | C28H47N5O6S |
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| Molecular Weight | 581.78 g/mol |
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| Exact Mass | 581.32 |
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| IUPAC Name | 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone |
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| SMILES | COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2COCC(=O)N2CCN(CCCN3CCOCC3)CC2)c(C)c1 |
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| InChI | InChI=1S/C28H47N5O6S/c1-23-18-26(37-4)19-24(2)28(23)40(35,36)33-13-8-29(3)20-25(33)21-39-22-27(34)32-11-9-30(10-12-32)6-5-7-31-14-16-38-17-15-31/h18-19,25H,5-17,20-22H2,1-4H3 |
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| InChIKey | AFYDVYFTEASWMV-UHFFFAOYSA-N |
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| XLogP | 0.50 |
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| TPSA | 95.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.78 |
| LogP ≤ 5 | 0.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone (CID 143534574) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2COCC(=O)N2CCN(CCCN3CCOCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone?
The InChIKey is AFYDVYFTEASWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O6S/c1-23-18-26(37-4)19-24(2)28(23)40(35,36)33-13-8-29(3)20-25(33)21-39-22-27(34)32-11-9-30(10-12-32)6-5-7-31-14-16-38-17-15-31/h18-19,25H,5-17,20-22H2,1-4H3.
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone has a molecular weight of 581.78 g/mol, XLogP of 0.50, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143534574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).