About N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011734) has the molecular formula C32H47N3O5S2
and a molecular weight of 617.88 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
Molecular Properties
| Compound Name | N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide |
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| PubChem CID | 3011734 |
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| Molecular Formula | C32H47N3O5S2 |
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| Molecular Weight | 617.88 g/mol |
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| Exact Mass | 617.30 |
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| IUPAC Name | N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide |
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| SMILES | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC)CC2)CC1 |
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| InChI | InChI=1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3 |
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| InChIKey | HGUBMNSXGREHNN-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 95.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 617.88 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 3011734) is N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is HGUBMNSXGREHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3.
What are the key properties of N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 617.88 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).