3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C27H33ClN6O5S — CID 164621726

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
• PubChem CID: 164621726
• Molecular Formula: C27H33ClN6O5S
• Molecular Weight: 589.12 g/mol
• Exact Mass: 588.19
• IUPAC Name: 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)NCCCCCCC(=O)NO)c2)ncc1Cl
• 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)
• InChIKey: VJGRWYPSGHHZPG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 162.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).