About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 164621726) has the molecular formula C27H33ClN6O5S
and a molecular weight of 589.12 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
Molecular Properties
| Compound Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide |
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| PubChem CID | 164621726 |
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| Molecular Formula | C27H33ClN6O5S |
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| Molecular Weight | 589.12 g/mol |
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| Exact Mass | 588.19 |
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| IUPAC Name | 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCCC(=O)NO)c2)ncc1Cl |
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| InChI | InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-13-7-6-12-22(23)32-25-21(28)17-30-27(33-25)31-20-11-9-10-19(16-20)26(36)29-15-8-4-3-5-14-24(35)34-37/h6-7,9-13,16-18,37H,3-5,8,14-15H2,1-2H3,(H,29,36)(H,34,35)(H2,30,31,32,33) |
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| InChIKey | VJGRWYPSGHHZPG-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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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 | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.12 |
| LogP ≤ 5 | 4.99 |
| 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-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 164621726) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCCC(=O)NO)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is VJGRWYPSGHHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-13-7-6-12-22(23)32-25-21(28)17-30-27(33-25)31-20-11-9-10-19(16-20)26(36)29-15-8-4-3-5-14-24(35)34-37/h6-7,9-13,16-18,37H,3-5,8,14-15H2,1-2H3,(H,29,36)(H,34,35)(H2,30,31,32,33).
What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 589.12 g/mol, XLogP of 4.99, 14 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-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 164621726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).