4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide

C28H32N4O7S — CID 21326346

About 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide

4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide (PubChem CID 21326346) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
• PubChem CID: 21326346
• Molecular Formula: C28H32N4O7S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(OCC(O)CNCCOc3ccc(C(N)=O)cc3)c3c2NC(=O)CC3)cc1
• InChI: InChI=1S/C28H32N4O7S/c1-18-2-8-22(9-3-18)40(36,37)32-24-11-12-25(23-10-13-26(34)31-27(23)24)39-17-20(33)16-30-14-15-38-21-6-4-19(5-7-21)28(29)35/h2-9,11-12,20,30,32-33H,10,13-17H2,1H3,(H2,29,35)(H,31,34)
• InChIKey: AVTXDKOJDHLIGV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide?

The IUPAC name of 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide (CID 21326346) is 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide.

What is the SMILES notation for 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide?

The canonical SMILES for 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(OCC(O)CNCCOc3ccc(C(N)=O)cc3)c3c2NC(=O)CC3)cc1.

What is the InChIKey of 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide?

The InChIKey is AVTXDKOJDHLIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-18-2-8-22(9-3-18)40(36,37)32-24-11-12-25(23-10-13-26(34)31-27(23)24)39-17-20(33)16-30-14-15-38-21-6-4-19(5-7-21)28(29)35/h2-9,11-12,20,30,32-33H,10,13-17H2,1H3,(H2,29,35)(H,31,34).

What are the key properties of 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide?

4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide has a molecular weight of 568.65 g/mol, XLogP of 2.19, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide is sourced from PubChem (CID 21326346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).