About N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 10174746) has the molecular formula C26H32N6O4S
and a molecular weight of 524.65 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| PubChem CID | 10174746 |
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| Molecular Formula | C26H32N6O4S |
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| Molecular Weight | 524.65 g/mol |
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| Exact Mass | 524.22 |
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| IUPAC Name | N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| SMILES | CC(C)N(C)Cc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1 |
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| InChI | InChI=1S/C26H32N6O4S/c1-19(2)30(3)18-20-5-4-6-22(15-20)21-7-9-24(10-8-21)37(35,36)32-13-11-31(12-14-32)26-27-16-23(17-28-26)25(33)29-34/h4-10,15-17,19,34H,11-14,18H2,1-3H3,(H,29,33) |
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| InChIKey | KLWLHDOTSYWDIV-UHFFFAOYSA-N |
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| XLogP | 2.61 |
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| TPSA | 118.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 524.65 |
| LogP ≤ 5 | 2.61 |
| 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 N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 10174746) is N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is CC(C)N(C)Cc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is KLWLHDOTSYWDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-19(2)30(3)18-20-5-4-6-22(15-20)21-7-9-24(10-8-21)37(35,36)32-13-11-31(12-14-32)26-27-16-23(17-28-26)25(33)29-34/h4-10,15-17,19,34H,11-14,18H2,1-3H3,(H,29,33).
What are the key properties of N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10174746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).