About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (PubChem CID 58677252) has the molecular formula C23H35ClN4O5S2
and a molecular weight of 547.14 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.
Molecular Properties
| Compound Name | 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide |
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| PubChem CID | 58677252 |
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| Molecular Formula | C23H35ClN4O5S2 |
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| Molecular Weight | 547.14 g/mol |
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| Exact Mass | 546.17 |
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| IUPAC Name | 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide |
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| SMILES | O=C([C@H](CCN1CCCCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)N1CCOCC1 |
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| InChI | InChI=1S/C23H35ClN4O5S2/c24-21-5-4-18(34-21)8-17-35(31,32)25-19-6-12-28(22(19)29)20(7-11-26-9-2-1-3-10-26)23(30)27-13-15-33-16-14-27/h4-5,19-20,25H,1-3,6-17H2/t19-,20-/m0/s1 |
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| InChIKey | HIUUZQXCKDKDTG-PMACEKPBSA-N |
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| XLogP | 1.57 |
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| TPSA | 99.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.14 |
| LogP ≤ 5 | 1.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (CID 58677252) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is O=C([C@H](CCN1CCCCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)N1CCOCC1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is HIUUZQXCKDKDTG-PMACEKPBSA-N. The full InChI is InChI=1S/C23H35ClN4O5S2/c24-21-5-4-18(34-21)8-17-35(31,32)25-19-6-12-28(22(19)29)20(7-11-26-9-2-1-3-10-26)23(30)27-13-15-33-16-14-27/h4-5,19-20,25H,1-3,6-17H2/t19-,20-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 547.14 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-4-piperidin-1-ylbutan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 58677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).