About 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone (PubChem CID 67455153) has the molecular formula C23H33Cl2F3N4O4S
and a molecular weight of 589.51 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone |
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| PubChem CID | 67455153 |
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| Molecular Formula | C23H33Cl2F3N4O4S |
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| Molecular Weight | 589.51 g/mol |
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| Exact Mass | 588.16 |
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| IUPAC Name | 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone |
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| SMILES | CN(C)CCCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1 |
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| InChI | InChI=1S/C23H33Cl2F3N4O4S/c1-29(2)6-4-7-30-9-11-31(12-10-30)21(33)16-36-15-18-5-3-8-32(18)37(34,35)22-19(24)13-17(14-20(22)25)23(26,27)28/h13-14,18H,3-12,15-16H2,1-2H3 |
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| InChIKey | BCEPZPKQTIPJPA-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 73.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.51 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone (CID 67455153) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone is CN(C)CCCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The InChIKey is BCEPZPKQTIPJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2F3N4O4S/c1-29(2)6-4-7-30-9-11-31(12-10-30)21(33)16-36-15-18-5-3-8-32(18)37(34,35)22-19(24)13-17(14-20(22)25)23(26,27)28/h13-14,18H,3-12,15-16H2,1-2H3.
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone has a molecular weight of 589.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67455153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).