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

C22H22BrFN2O3S — CID 18826940

IUPAC4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
SMILESCC1CC(C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C22H22BrFN2O3S/c1-14-11-15(2)13-26(12-14)22-21(30(27,28)17-9-7-16(23)8-10-17)25-20(29-22)18-5-3-4-6-19(18)24/h3-10,14-15H,11-13H2,1-2H3
InChIKeyJLOBGJVKGRXMAU-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.56
Rot. Bonds4

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

4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole (PubChem CID 18826940) has the molecular formula C22H22BrFN2O3S and a molecular weight of 493.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
PubChem CID18826940
Molecular FormulaC22H22BrFN2O3S
Molecular Weight493.40 g/mol
Exact Mass492.05
IUPAC Name4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
SMILESCC1CC(C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C22H22BrFN2O3S/c1-14-11-15(2)13-26(12-14)22-21(30(27,28)17-9-7-16(23)8-10-17)25-20(29-22)18-5-3-4-6-19(18)24/h3-10,14-15H,11-13H2,1-2H3
InChIKeyJLOBGJVKGRXMAU-UHFFFAOYSA-N
XLogP5.56
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole (CID 18826940) is 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole is CC1CC(C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole?
The InChIKey is JLOBGJVKGRXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O3S/c1-14-11-15(2)13-26(12-14)22-21(30(27,28)17-9-7-16(23)8-10-17)25-20(29-22)18-5-3-4-6-19(18)24/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole?
4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole has a molecular weight of 493.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 18826940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).