About methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate (PubChem CID 11028102) has the molecular formula C27H29ClN4O5S
and a molecular weight of 557.07 g/mol. Its IUPAC name is methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate |
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| PubChem CID | 11028102 |
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| Molecular Formula | C27H29ClN4O5S |
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| Molecular Weight | 557.07 g/mol |
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| Exact Mass | 556.15 |
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| IUPAC Name | methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate |
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| SMILES | COC(=O)C1(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)CCN(c2ccncc2)CC1 |
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| InChI | InChI=1S/C27H29ClN4O5S/c1-37-26(34)27(8-12-30(13-9-27)23-6-10-29-11-7-23)19-31-14-15-32(18-25(31)33)38(35,36)24-5-3-20-16-22(28)4-2-21(20)17-24/h2-7,10-11,16-17H,8-9,12-15,18-19H2,1H3 |
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| InChIKey | RWKHQZHAGGDVHU-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 100.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.07 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate (CID 11028102) is methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate is COC(=O)C1(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)CCN(c2ccncc2)CC1.
What is the InChIKey of methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The InChIKey is RWKHQZHAGGDVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-37-26(34)27(8-12-30(13-9-27)23-6-10-29-11-7-23)19-31-14-15-32(18-25(31)33)38(35,36)24-5-3-20-16-22(28)4-2-21(20)17-24/h2-7,10-11,16-17H,8-9,12-15,18-19H2,1H3.
What are the key properties of methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate is sourced from PubChem (CID 11028102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).