About (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide (PubChem CID 10031025) has the molecular formula C23H25ClF2N4O7S
and a molecular weight of 574.99 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide |
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| PubChem CID | 10031025 |
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| Molecular Formula | C23H25ClF2N4O7S |
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| Molecular Weight | 574.99 g/mol |
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| Exact Mass | 574.11 |
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| IUPAC Name | (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide |
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| SMILES | O=C(NO)[C@@H]1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1 |
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| InChI | InChI=1S/C23H25ClF2N4O7S/c24-15-1-3-16(4-2-15)37-22-18(25)11-17(12-19(22)26)38(34,35)30-6-5-29(13-20(30)23(32)27-33)21(31)14-28-7-9-36-10-8-28/h1-4,11-12,20,33H,5-10,13-14H2,(H,27,32)/t20-/m0/s1 |
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| InChIKey | QOKBXLNKHURNDW-FQEVSTJZSA-N |
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| XLogP | 1.45 |
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| TPSA | 128.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.99 |
| LogP ≤ 5 | 1.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-morpholin-4-ylacetyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide (CID 10031025) is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide is O=C(NO)[C@@H]1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide?
The InChIKey is QOKBXLNKHURNDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClF2N4O7S/c24-15-1-3-16(4-2-15)37-22-18(25)11-17(12-19(22)26)38(34,35)30-6-5-29(13-20(30)23(32)27-33)21(31)14-28-7-9-36-10-8-28/h1-4,11-12,20,33H,5-10,13-14H2,(H,27,32)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide?
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylacetyl)piperazine-2-carboxamide is sourced from PubChem (CID 10031025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).