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

C21H20BrFN2O3S — CID 18889845

IUPAC2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCC1CCN(c2oc(-c3ccccc3Br)nc2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20BrFN2O3S/c1-14-10-12-25(13-11-14)21-20(29(26,27)16-8-6-15(23)7-9-16)24-19(28-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3
InChIKeyATQJJXSPKFFOQP-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.31
Rot. Bonds4

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

2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (PubChem CID 18889845) has the molecular formula C21H20BrFN2O3S and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
PubChem CID18889845
Molecular FormulaC21H20BrFN2O3S
Molecular Weight479.37 g/mol
Exact Mass478.04
IUPAC Name2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCC1CCN(c2oc(-c3ccccc3Br)nc2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20BrFN2O3S/c1-14-10-12-25(13-11-14)21-20(29(26,27)16-8-6-15(23)7-9-16)24-19(28-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3
InChIKeyATQJJXSPKFFOQP-UHFFFAOYSA-N
XLogP5.31
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824800
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18826769
4-(4-chlorophenyl)sulfonyl-2-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824802
4-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)-2-phenyl-1,3-oxazole
CID 18824785
4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
CID 18826940
5-(4-ethylpiperidin-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18826788
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
5-(4-benzylpiperidin-1-yl)-4-(4-bromophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazole
CID 18826937
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole
CID 18825244
2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890231
4-(benzenesulfonyl)-2-(3-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824804

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (CID 18889845) is 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is CC1CCN(c2oc(-c3ccccc3Br)nc2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The InChIKey is ATQJJXSPKFFOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O3S/c1-14-10-12-25(13-11-14)21-20(29(26,27)16-8-6-15(23)7-9-16)24-19(28-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole has a molecular weight of 479.37 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18889845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).