About 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58143765) has the molecular formula C30H34ClNO4S
and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone |
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| PubChem CID | 58143765 |
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| Molecular Formula | C30H34ClNO4S |
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| Molecular Weight | 540.13 g/mol |
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| Exact Mass | 539.19 |
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| IUPAC Name | 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone |
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| SMILES | Cc1cc(C(=O)Cc2ccc(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)ccc1CS(=O)(=O)C(C)C |
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| InChI | InChI=1S/C30H34ClNO4S/c1-21(2)37(35,36)20-25-7-6-24(18-22(25)3)29(33)19-23-4-12-28(13-5-23)32-16-14-30(34,15-17-32)26-8-10-27(31)11-9-26/h4-13,18,21,34H,14-17,19-20H2,1-3H3 |
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| InChIKey | PHHNJGUJGFSBHR-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 74.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.13 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58143765) is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)ccc1CS(=O)(=O)C(C)C.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is PHHNJGUJGFSBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4S/c1-21(2)37(35,36)20-25-7-6-24(18-22(25)3)29(33)19-23-4-12-28(13-5-23)32-16-14-30(34,15-17-32)26-8-10-27(31)11-9-26/h4-13,18,21,34H,14-17,19-20H2,1-3H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 540.13 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58143765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).