4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole

C24H22BrN3O5S — CID 18826495

About 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole

4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole (PubChem CID 18826495) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
• PubChem CID: 18826495
• Molecular Formula: C24H22BrN3O5S
• Molecular Weight: 544.43 g/mol
• Exact Mass: 543.05
• IUPAC Name: 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
• SMILES: COc1ccc(N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C24H22BrN3O5S/c1-31-19-8-6-18(7-9-19)27-12-14-28(15-13-27)24-23(26-22(33-24)21-3-2-16-32-21)34(29,30)20-10-4-17(25)5-11-20/h2-11,16H,12-15H2,1H3
• InChIKey: KWKLSIBFMUMAGM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 89.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole?

The IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole (CID 18826495) is 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole.

What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole?

The canonical SMILES for 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole is COc1ccc(N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.

What is the InChIKey of 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole?

The InChIKey is KWKLSIBFMUMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-31-19-8-6-18(7-9-19)27-12-14-28(15-13-27)24-23(26-22(33-24)21-3-2-16-32-21)34(29,30)20-10-4-17(25)5-11-20/h2-11,16H,12-15H2,1H3.

What are the key properties of 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole?

4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole has a molecular weight of 544.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole is sourced from PubChem (CID 18826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).