About (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid
(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid (PubChem CID 69166479) has the molecular formula C18H19BrF3N3O6S
and a molecular weight of 542.33 g/mol. Its IUPAC name is (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid |
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| PubChem CID | 69166479 |
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| Molecular Formula | C18H19BrF3N3O6S |
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| Molecular Weight | 542.33 g/mol |
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| Exact Mass | 541.01 |
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| IUPAC Name | (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid |
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| SMILES | O=C([C@@H]1CCC(=O)N1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C18H19BrF3N3O6S/c19-10-1-3-14(12(9-10)18(20,21)22)32(30,31)23-11-5-7-24(8-6-11)16(27)13-2-4-15(26)25(13)17(28)29/h1,3,9,11,13,23H,2,4-8H2,(H,28,29)/t13-/m0/s1 |
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| InChIKey | XJHNOVWUQSBDMB-ZDUSSCGKSA-N |
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| XLogP | 2.41 |
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| TPSA | 124.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.33 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid (CID 69166479) is (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid is O=C([C@@H]1CCC(=O)N1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid?
The InChIKey is XJHNOVWUQSBDMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19BrF3N3O6S/c19-10-1-3-14(12(9-10)18(20,21)22)32(30,31)23-11-5-7-24(8-6-11)16(27)13-2-4-15(26)25(13)17(28)29/h1,3,9,11,13,23H,2,4-8H2,(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid?
(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid has a molecular weight of 542.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69166479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).