4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C₂₃H₁₉FN₆O₃S — CID 145437326

About 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 145437326) has the molecular formula C₂₃H₁₉FN₆O₃S and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 145437326
• Molecular Formula: C₂₃H₁₉FN₆O₃S
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.12
• IUPAC Name: 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3occn23)n1)c1ccc(F)cc1
• InChI: InChI=1S/C23H19FN6O3S/c24-17-6-8-18(9-7-17)34(31,32)27-13-12-26-22-25-11-10-19(28-22)21-20(16-4-2-1-3-5-16)29-23-30(21)14-15-33-23/h1-11,14-15,27H,12-13H2,(H,25,26,28)
• InChIKey: SPKVLQJLQUTGMJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
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-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 145437326) is 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3occn23)n1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is SPKVLQJLQUTGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3S/c24-17-6-8-18(9-7-17)34(31,32)27-13-12-26-22-25-11-10-19(28-22)21-20(16-4-2-1-3-5-16)29-23-30(21)14-15-33-23/h1-11,14-15,27H,12-13H2,(H,25,26,28).

What are the key properties of 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 478.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 145437326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145437326 — identifiers, structure, computed properties (public domain)

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