2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

C20H19BrFN3O3S — CID 18825915

IUPAC2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCN1CCN(c2oc(-c3ccc(Br)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19BrFN3O3S/c1-24-10-12-25(13-11-24)20-19(29(26,27)17-8-6-16(22)7-9-17)23-18(28-20)14-2-4-15(21)5-3-14/h2-9H,10-13H2,1H3
InChIKeyWNZZZAVTLXYQMT-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.83
Rot. Bonds4

About 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 18825915) has the molecular formula C20H19BrFN3O3S and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID18825915
Molecular FormulaC20H19BrFN3O3S
Molecular Weight480.36 g/mol
Exact Mass479.03
IUPAC Name2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCN1CCN(c2oc(-c3ccc(Br)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19BrFN3O3S/c1-24-10-12-25(13-11-24)20-19(29(26,27)17-8-6-16(22)7-9-17)23-18(28-20)14-2-4-15(21)5-3-14/h2-9H,10-13H2,1H3
InChIKeyWNZZZAVTLXYQMT-UHFFFAOYSA-N
XLogP3.83
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 18825915) is 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is CN1CCN(c2oc(-c3ccc(Br)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is WNZZZAVTLXYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3S/c1-24-10-12-25(13-11-24)20-19(29(26,27)17-8-6-16(22)7-9-17)23-18(28-20)14-2-4-15(21)5-3-14/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 480.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18825915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).