About N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58845080) has the molecular formula C26H30N6O5S
and a molecular weight of 538.63 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| PubChem CID | 58845080 |
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| Molecular Formula | C26H30N6O5S |
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| Molecular Weight | 538.63 g/mol |
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| Exact Mass | 538.20 |
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| IUPAC Name | N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| SMILES | O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4CN4CCOCC4)cc3)CC2)nc1 |
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| InChI | InChI=1S/C26H30N6O5S/c33-25(29-34)22-17-27-26(28-18-22)31-9-11-32(12-10-31)38(35,36)23-7-5-20(6-8-23)24-4-2-1-3-21(24)19-30-13-15-37-16-14-30/h1-8,17-18,34H,9-16,19H2,(H,29,33) |
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| InChIKey | AJAOQTBWEVIQAB-UHFFFAOYSA-N |
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| XLogP | 1.61 |
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| TPSA | 128.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 538.63 |
| LogP ≤ 5 | 1.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 58845080) is N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4CN4CCOCC4)cc3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is AJAOQTBWEVIQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c33-25(29-34)22-17-27-26(28-18-22)31-9-11-32(12-10-31)38(35,36)23-7-5-20(6-8-23)24-4-2-1-3-21(24)19-30-13-15-37-16-14-30/h1-8,17-18,34H,9-16,19H2,(H,29,33).
What are the key properties of N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58845080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).