About (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide (PubChem CID 10074901) has the molecular formula C20H22ClF2N3O6S
and a molecular weight of 505.93 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide |
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| PubChem CID | 10074901 |
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| Molecular Formula | C20H22ClF2N3O6S |
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| Molecular Weight | 505.93 g/mol |
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| Exact Mass | 505.09 |
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| IUPAC Name | (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide |
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| SMILES | COCCN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1 |
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| InChI | InChI=1S/C20H22ClF2N3O6S/c1-31-9-8-25-6-7-26(18(12-25)20(27)24-28)33(29,30)15-10-16(22)19(17(23)11-15)32-14-4-2-13(21)3-5-14/h2-5,10-11,18,28H,6-9,12H2,1H3,(H,24,27)/t18-/m0/s1 |
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| InChIKey | DUCXAIRGKULCOC-SFHVURJKSA-N |
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| XLogP | 2.24 |
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| TPSA | 108.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.93 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide (CID 10074901) is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide is COCCN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide?
The InChIKey is DUCXAIRGKULCOC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClF2N3O6S/c1-31-9-8-25-6-7-26(18(12-25)20(27)24-28)33(29,30)15-10-16(22)19(17(23)11-15)32-14-4-2-13(21)3-5-14/h2-5,10-11,18,28H,6-9,12H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide?
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide has a molecular weight of 505.93 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10074901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).