5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole

C17H16N2O5S — CID 50819724

IUPAC5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-22-14-9-8-13(10-15(14)23-2)25(20,21)11-16-18-17(19-24-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyXBRMMULJMPMYKD-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.73
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 50819724) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID50819724
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-22-14-9-8-13(10-15(14)23-2)25(20,21)11-16-18-17(19-24-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyXBRMMULJMPMYKD-UHFFFAOYSA-N
XLogP2.73
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466227
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 53077015
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591
5-fluoro-2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 50944642
3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485558
4-methoxy-3-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323804
4-methoxy-2,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 100761906

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 50819724) is 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is XBRMMULJMPMYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-22-14-9-8-13(10-15(14)23-2)25(20,21)11-16-18-17(19-24-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 360.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 50819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).