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

C24H22BrN3O5S — CID 18826495

IUPAC4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
SMILESCOc1ccc(N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=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
InChIKeyKWKLSIBFMUMAGM-UHFFFAOYSA-N
MW544.43 g/mol
LogP4.87
Rot. Bonds6

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 Name4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
PubChem CID18826495
Molecular FormulaC24H22BrN3O5S
Molecular Weight544.43 g/mol
Exact Mass543.05
IUPAC Name4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
SMILESCOc1ccc(N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=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
InChIKeyKWKLSIBFMUMAGM-UHFFFAOYSA-N
XLogP4.87
TPSA89.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).