5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C21H18N2O5S — CID 53077033

IUPAC5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C)c4)no3)o2)cc1
InChIInChI=1S/C21H18N2O5S/c1-14-4-3-5-15(12-14)20-22-21(28-23-20)19-11-8-17(27-19)13-29(24,25)18-9-6-16(26-2)7-10-18/h3-12H,13H2,1-2H3
InChIKeyYZAXBWNPFWNULX-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.29
Rot. Bonds6

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

5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53077033) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID53077033
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C)c4)no3)o2)cc1
InChIInChI=1S/C21H18N2O5S/c1-14-4-3-5-15(12-14)20-22-21(28-23-20)19-11-8-17(27-19)13-29(24,25)18-9-6-16(26-2)7-10-18/h3-12H,13H2,1-2H3
InChIKeyYZAXBWNPFWNULX-UHFFFAOYSA-N
XLogP4.29
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 53077015
3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53076988
5-[5-[(4-chlorophenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 53077219
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077064
3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077233
3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077132
3-(2-methoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077236
5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 53077096
5-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742649
5-[5-(benzenesulfonylmethyl)furan-2-yl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 53076973

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 53077033) is 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C)c4)no3)o2)cc1.
What is the InChIKey of 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is YZAXBWNPFWNULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-14-4-3-5-15(12-14)20-22-21(28-23-20)19-11-8-17(27-19)13-29(24,25)18-9-6-16(26-2)7-10-18/h3-12H,13H2,1-2H3.
What are the key properties of 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 410.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53077033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).