About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide (PubChem CID 164624973) has the molecular formula C24H27ClN6O5S
and a molecular weight of 547.04 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide.
Molecular Properties
| Compound Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide |
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| PubChem CID | 164624973 |
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| Molecular Formula | C24H27ClN6O5S |
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| Molecular Weight | 547.04 g/mol |
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| Exact Mass | 546.15 |
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| IUPAC Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCC(=O)NO)c2)ncc1Cl |
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| InChI | InChI=1S/C24H27ClN6O5S/c1-15(2)37(35,36)20-10-4-3-9-19(20)29-22-18(25)14-27-24(30-22)28-17-8-5-7-16(13-17)23(33)26-12-6-11-21(32)31-34/h3-5,7-10,13-15,34H,6,11-12H2,1-2H3,(H,26,33)(H,31,32)(H2,27,28,29,30) |
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| InChIKey | KJZZDPIPNGCOTN-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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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 | 11 |
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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 | 547.04 |
| LogP ≤ 5 | 3.81 |
| 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-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide (CID 164624973) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCC(=O)NO)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
The InChIKey is KJZZDPIPNGCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O5S/c1-15(2)37(35,36)20-10-4-3-9-19(20)29-22-18(25)14-27-24(30-22)28-17-8-5-7-16(13-17)23(33)26-12-6-11-21(32)31-34/h3-5,7-10,13-15,34H,6,11-12H2,1-2H3,(H,26,33)(H,31,32)(H2,27,28,29,30).
What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide?
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide has a molecular weight of 547.04 g/mol, XLogP of 3.81, 11 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-[4-(hydroxyamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 164624973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).