About [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
[3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (PubChem CID 18177183) has the molecular formula C31H34Cl2N2O4S2
and a molecular weight of 633.66 g/mol. Its IUPAC name is [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone |
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| PubChem CID | 18177183 |
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| Molecular Formula | C31H34Cl2N2O4S2 |
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| Molecular Weight | 633.66 g/mol |
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| Exact Mass | 632.13 |
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| IUPAC Name | [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone |
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| SMILES | O=C(c1ccccc1)N1CCCC(SCN2CCC(O)(CS(=O)(=O)c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1 |
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| InChI | InChI=1S/C31H34Cl2N2O4S2/c32-27-13-12-25(20-28(27)33)31(14-7-17-35(21-31)29(36)24-8-3-1-4-9-24)40-23-34-18-15-30(37,16-19-34)22-41(38,39)26-10-5-2-6-11-26/h1-6,8-13,20,37H,7,14-19,21-23H2 |
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| InChIKey | QUZKYTSHGMMGFF-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 77.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.66 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (CID 18177183) is [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCC(SCN2CCC(O)(CS(=O)(=O)c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The InChIKey is QUZKYTSHGMMGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O4S2/c32-27-13-12-25(20-28(27)33)31(14-7-17-35(21-31)29(36)24-8-3-1-4-9-24)40-23-34-18-15-30(37,16-19-34)22-41(38,39)26-10-5-2-6-11-26/h1-6,8-13,20,37H,7,14-19,21-23H2.
What are the key properties of [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
[3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone has a molecular weight of 633.66 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 18177183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).