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

C21H18N2O4S — CID 53076988

IUPAC3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccccc4C)no3)o2)cc1
InChIInChI=1S/C21H18N2O4S/c1-14-7-10-17(11-8-14)28(24,25)13-16-9-12-19(26-16)21-22-20(23-27-21)18-6-4-3-5-15(18)2/h3-12H,13H2,1-2H3
InChIKeyNEIWCBPFMXKIJQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.59
Rot. Bonds5

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

3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53076988) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53076988
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccccc4C)no3)o2)cc1
InChIInChI=1S/C21H18N2O4S/c1-14-7-10-17(11-8-14)28(24,25)13-16-9-12-19(26-16)21-22-20(23-27-21)18-6-4-3-5-15(18)2/h3-12H,13H2,1-2H3
InChIKeyNEIWCBPFMXKIJQ-UHFFFAOYSA-N
XLogP4.59
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(benzenesulfonylmethyl)furan-2-yl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 53076973
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
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
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53077033
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077064
5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 53077096
3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
5-[5-[(4-chlorophenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 53077219
5-[(2,4-dimethylphenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 50819735
3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077132

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53076988) is 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccccc4C)no3)o2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is NEIWCBPFMXKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-7-10-17(11-8-14)28(24,25)13-16-9-12-19(26-16)21-22-20(23-27-21)18-6-4-3-5-15(18)2/h3-12H,13H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 394.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).