3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

C21H17BrN2O4S — CID 53077064

IUPAC3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(Br)cc4)no3)o2)cc1C
InChIInChI=1S/C21H17BrN2O4S/c1-13-3-9-18(11-14(13)2)29(25,26)12-17-8-10-19(27-17)21-23-20(24-28-21)15-4-6-16(22)7-5-15/h3-11H,12H2,1-2H3
InChIKeyBONTYOKFVICCFP-UHFFFAOYSA-N
MW473.35 g/mol
LogP5.35
Rot. Bonds5

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

3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53077064) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53077064
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(Br)cc4)no3)o2)cc1C
InChIInChI=1S/C21H17BrN2O4S/c1-13-3-9-18(11-14(13)2)29(25,26)12-17-8-10-19(27-17)21-23-20(24-28-21)15-4-6-16(22)7-5-15/h3-11H,12H2,1-2H3
InChIKeyBONTYOKFVICCFP-UHFFFAOYSA-N
XLogP5.35
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53076988
3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077132
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53077033
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 53077096
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 53077015
5-[5-[(4-chlorophenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 53077219
3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077233
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
3-(2-methoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077236
3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
5-[5-(benzenesulfonylmethyl)furan-2-yl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 53076973

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53077064) is 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(Br)cc4)no3)o2)cc1C.
What is the InChIKey of 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is BONTYOKFVICCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-13-3-9-18(11-14(13)2)29(25,26)12-17-8-10-19(27-17)21-23-20(24-28-21)15-4-6-16(22)7-5-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 473.35 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).