5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

C21H25N3O6S — CID 53098152

IUPAC5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)o2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-13-6-7-15(11-18(13)31(26,27)24-21(2,3)12-25)20-23-22-19(30-20)14-8-9-16(28-4)17(10-14)29-5/h6-11,24-25H,12H2,1-5H3
InChIKeyWDIFYFRAWVGEDW-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.78
Rot. Bonds8

About 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 53098152) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID53098152
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)o2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-13-6-7-15(11-18(13)31(26,27)24-21(2,3)12-25)20-23-22-19(30-20)14-8-9-16(28-4)17(10-14)29-5/h6-11,24-25H,12H2,1-5H3
InChIKeyWDIFYFRAWVGEDW-UHFFFAOYSA-N
XLogP2.78
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (CID 53098152) is 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)o2)cc1OC.
What is the InChIKey of 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is WDIFYFRAWVGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13-6-7-15(11-18(13)31(26,27)24-21(2,3)12-25)20-23-22-19(30-20)14-8-9-16(28-4)17(10-14)29-5/h6-11,24-25H,12H2,1-5H3.
What are the key properties of 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 53098152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).