4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C24H20ClFN6O4S — CID 146501298

About 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 146501298) has the molecular formula C24H20ClFN6O4S and a molecular weight of 542.98 g/mol. Its IUPAC name is 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• PubChem CID: 146501298
• Molecular Formula: C24H20ClFN6O4S
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.09
• IUPAC Name: 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H20ClFN6O4S/c25-16-3-5-17(6-4-16)37(34,35)29-10-1-9-27-23-28-11-8-19(30-23)22-21(31-24-32(22)12-13-36-24)15-2-7-18(26)20(33)14-15/h2-8,11-14,29,33H,1,9-10H2,(H,27,28,30)
• InChIKey: HWRXBYLPUIGDDF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 146501298) is 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccc(Cl)cc1.

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

The InChIKey is HWRXBYLPUIGDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O4S/c25-16-3-5-17(6-4-16)37(34,35)29-10-1-9-27-23-28-11-8-19(30-23)22-21(31-24-32(22)12-13-36-24)15-2-7-18(26)20(33)14-15/h2-8,11-14,29,33H,1,9-10H2,(H,27,28,30).

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

4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 542.98 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 146501298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).