2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid

C22H17F3N4O7S — CID 21244513

About 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid

2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid (PubChem CID 21244513) has the molecular formula C22H17F3N4O7S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid
• PubChem CID: 21244513
• Molecular Formula: C22H17F3N4O7S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid
• SMILES: O=C(NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O
• InChI: InChI=1S/C22H17F3N4O7S/c23-22(24,25)12-6-7-13-15(8-12)26-9-14(18(13)30)19(31)28-17(11-4-2-1-3-5-11)20(32)27-16-10-29(21(16)33)37(34,35)36/h1-9,16-17H,10H2,(H,26,30)(H,27,32)(H,28,31)(H,34,35,36)
• InChIKey: GKKFSJSZJJWWEI-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 165.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid?

The IUPAC name of 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid (CID 21244513) is 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid.

What is the SMILES notation for 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid?

The canonical SMILES for 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid is O=C(NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O.

What is the InChIKey of 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid?

The InChIKey is GKKFSJSZJJWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O7S/c23-22(24,25)12-6-7-13-15(8-12)26-9-14(18(13)30)19(31)28-17(11-4-2-1-3-5-11)20(32)27-16-10-29(21(16)33)37(34,35)36/h1-9,16-17H,10H2,(H,26,30)(H,27,32)(H,28,31)(H,34,35,36).

What are the key properties of 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid?

2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid has a molecular weight of 538.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid is sourced from PubChem (CID 21244513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).