About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (PubChem CID 164615329) has the molecular formula C25H29ClN6O5S
and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.
Molecular Properties
| Compound Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide |
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| PubChem CID | 164615329 |
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| Molecular Formula | C25H29ClN6O5S |
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| Molecular Weight | 561.06 g/mol |
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| Exact Mass | 560.16 |
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| IUPAC Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCC(=O)NO)c2)ncc1Cl |
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| InChI | InChI=1S/C25H29ClN6O5S/c1-16(2)38(36,37)21-11-4-3-10-20(21)30-23-19(26)15-28-25(31-23)29-18-9-7-8-17(14-18)24(34)27-13-6-5-12-22(33)32-35/h3-4,7-11,14-16,35H,5-6,12-13H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31) |
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| InChIKey | NEGQZLJKJRXQQI-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 162.41 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 561.06 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (CID 164615329) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCC(=O)NO)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The InChIKey is NEGQZLJKJRXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O5S/c1-16(2)38(36,37)21-11-4-3-10-20(21)30-23-19(26)15-28-25(31-23)29-18-9-7-8-17(14-18)24(34)27-13-6-5-12-22(33)32-35/h3-4,7-11,14-16,35H,5-6,12-13H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31).
What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide has a molecular weight of 561.06 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is sourced from PubChem (CID 164615329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).