About [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid (PubChem CID 91120549) has the molecular formula C32H51B2N3O5S
and a molecular weight of 611.47 g/mol. Its IUPAC name is [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid.
Molecular Properties
| Compound Name | [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid |
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| PubChem CID | 91120549 |
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| Molecular Formula | C32H51B2N3O5S |
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| Molecular Weight | 611.47 g/mol |
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| Exact Mass | 611.37 |
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| IUPAC Name | [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid |
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| SMILES | CB(O)N1CCC(=O)CC1.CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC2)CC1.CC |
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| InChI | InChI=1S/C24H33BN2O3S.C6H12BNO2.C2H6/c1-25(28)27-17-13-22(14-18-27)26-15-11-21(12-16-26)19-20-7-9-24(10-8-20)31(29,30)23-5-3-2-4-6-23;1-7(10)8-4-2-6(9)3-5-8;1-2/h2-10,21-22,28H,11-19H2,1H3;10H,2-5H2,1H3;1-2H3 |
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| InChIKey | ZCUHWHWHWXDTSZ-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 101.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 611.47 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The IUPAC name of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid (CID 91120549) is [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid.
What is the SMILES notation for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The canonical SMILES for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid is CB(O)N1CCC(=O)CC1.CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC2)CC1.CC.
What is the InChIKey of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The InChIKey is ZCUHWHWHWXDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O3S.C6H12BNO2.C2H6/c1-25(28)27-17-13-22(14-18-27)26-15-11-21(12-16-26)19-20-7-9-24(10-8-20)31(29,30)23-5-3-2-4-6-23;1-7(10)8-4-2-6(9)3-5-8;1-2/h2-10,21-22,28H,11-19H2,1H3;10H,2-5H2,1H3;1-2H3.
What are the key properties of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid has a molecular weight of 611.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid is sourced from PubChem (CID 91120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).