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

C22H20N2O4S — CID 53077147

IUPAC3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(CS(=O)(=O)Cc4ccccc4C)o3)n2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15-7-9-17(10-8-15)21-23-22(28-24-21)20-12-11-19(27-20)14-29(25,26)13-18-6-4-3-5-16(18)2/h3-12H,13-14H2,1-2H3
InChIKeyYRXQCMKVEZTLJD-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.73
Rot. Bonds6

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

3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53077147) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53077147
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(CS(=O)(=O)Cc4ccccc4C)o3)n2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15-7-9-17(10-8-15)21-23-22(28-24-21)20-12-11-19(27-20)14-29(25,26)13-18-6-4-3-5-16(18)2/h3-12H,13-14H2,1-2H3
InChIKeyYRXQCMKVEZTLJD-UHFFFAOYSA-N
XLogP4.73
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.73
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-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53076988
3-(3-bromophenyl)-5-[5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077190
5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 53077096
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077064
5-(4-methylphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044094
3-(4-fluorophenyl)-5-[5-[(2-methylphenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
CID 19326321
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077132
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53077033
N-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]methanesulfonamide
CID 71973851

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53077147) is 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3ccc(CS(=O)(=O)Cc4ccccc4C)o3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is YRXQCMKVEZTLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-7-9-17(10-8-15)21-23-22(28-24-21)20-12-11-19(27-20)14-29(25,26)13-18-6-4-3-5-16(18)2/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 408.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).