3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

C20H14BrFN2O4S — CID 53077190

IUPAC3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(-c2nc(-c3cccc(Br)c3)no2)o1)Cc1ccccc1F
InChIInChI=1S/C20H14BrFN2O4S/c21-15-6-3-5-13(10-15)19-23-20(28-24-19)18-9-8-16(27-18)12-29(25,26)11-14-4-1-2-7-17(14)22/h1-10H,11-12H2
InChIKeyQKWQDOZPEQRYDT-UHFFFAOYSA-N
MW477.31 g/mol
LogP5.01
Rot. Bonds6

About 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53077190) has the molecular formula C20H14BrFN2O4S and a molecular weight of 477.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53077190
Molecular FormulaC20H14BrFN2O4S
Molecular Weight477.31 g/mol
Exact Mass475.98
IUPAC Name3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(-c2nc(-c3cccc(Br)c3)no2)o1)Cc1ccccc1F
InChIInChI=1S/C20H14BrFN2O4S/c21-15-6-3-5-13(10-15)19-23-20(28-24-19)18-9-8-16(27-18)12-29(25,26)11-14-4-1-2-7-17(14)22/h1-10H,11-12H2
InChIKeyQKWQDOZPEQRYDT-UHFFFAOYSA-N
XLogP5.01
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
5-(3-bromophenyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 7354772
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53077033
[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 82809820
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077064
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 53077015
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53077190) is 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is O=S(=O)(Cc1ccc(-c2nc(-c3cccc(Br)c3)no2)o1)Cc1ccccc1F.
What is the InChIKey of 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is QKWQDOZPEQRYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O4S/c21-15-6-3-5-13(10-15)19-23-20(28-24-19)18-9-8-16(27-18)12-29(25,26)11-14-4-1-2-7-17(14)22/h1-10H,11-12H2.
What are the key properties of 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 477.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).