About 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 10196053) has the molecular formula C25H30N6O4S
and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide |
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| PubChem CID | 10196053 |
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| Molecular Formula | C25H30N6O4S |
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| Molecular Weight | 510.62 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide |
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| SMILES | CN(C)CCc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1 |
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| InChI | InChI=1S/C25H30N6O4S/c1-29(2)11-10-19-4-3-5-21(16-19)20-6-8-23(9-7-20)36(34,35)31-14-12-30(13-15-31)25-26-17-22(18-27-25)24(32)28-33/h3-9,16-18,33H,10-15H2,1-2H3,(H,28,32) |
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| InChIKey | WQFUPMJWXJBNEF-UHFFFAOYSA-N |
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| XLogP | 1.88 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.62 |
| LogP ≤ 5 | 1.88 |
| 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 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 10196053) is 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CN(C)CCc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1.
What is the InChIKey of 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is WQFUPMJWXJBNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-29(2)11-10-19-4-3-5-21(16-19)20-6-8-23(9-7-20)36(34,35)31-14-12-30(13-15-31)25-26-17-22(18-27-25)24(32)28-33/h3-9,16-18,33H,10-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 10196053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).