About 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide
4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 22707833) has the molecular formula C29H38N4O5S
and a molecular weight of 554.71 g/mol. Its IUPAC name is 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide |
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| PubChem CID | 22707833 |
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| Molecular Formula | C29H38N4O5S |
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| Molecular Weight | 554.71 g/mol |
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| Exact Mass | 554.26 |
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| IUPAC Name | 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide |
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| SMILES | CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)CC1 |
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| InChI | InChI=1S/C29H38N4O5S/c1-31(21-22-5-3-2-4-6-22)27(34)23-13-17-32(18-14-23)25-9-11-26(12-10-25)39(37,38)29(28(35)30-36)15-19-33(20-16-29)24-7-8-24/h2-6,9-12,23-24,36H,7-8,13-21H2,1H3,(H,30,35) |
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| InChIKey | YOEUGEBWOYBNPP-UHFFFAOYSA-N |
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| XLogP | 2.84 |
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| TPSA | 110.26 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.71 |
| LogP ≤ 5 | 2.84 |
| 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 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide (CID 22707833) is 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is YOEUGEBWOYBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-31(21-22-5-3-2-4-6-22)27(34)23-13-17-32(18-14-23)25-9-11-26(12-10-25)39(37,38)29(28(35)30-36)15-19-33(20-16-29)24-7-8-24/h2-6,9-12,23-24,36H,7-8,13-21H2,1H3,(H,30,35).
What are the key properties of 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide?
4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 554.71 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[benzyl(methyl)carbamoyl]piperidin-1-yl]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22707833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).