N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C25H25N3O5S — CID 50838999

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(-c3nc(-c4ccc(C)cc4)no3)c2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-17-7-10-19(11-8-17)24-27-25(33-28-24)20-5-4-6-21(16-20)34(29,30)26-14-13-18-9-12-22(31-2)23(15-18)32-3/h4-12,15-16,26H,13-14H2,1-3H3
InChIKeyRAGYFQOTINKXOL-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.25
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 50838999) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID50838999
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(-c3nc(-c4ccc(C)cc4)no3)c2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-17-7-10-19(11-8-17)24-27-25(33-28-24)20-5-4-6-21(16-20)34(29,30)26-14-13-18-9-12-22(31-2)23(15-18)32-3/h4-12,15-16,26H,13-14H2,1-3H3
InChIKeyRAGYFQOTINKXOL-UHFFFAOYSA-N
XLogP4.25
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 50839105
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
4-methoxy-3-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323804
2-(3,4-dimethoxyphenyl)-N-[3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71497244
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzenesulfonamide
CID 110324032
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 50902426
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 4870862
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 50838999) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cccc(-c3nc(-c4ccc(C)cc4)no3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is RAGYFQOTINKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17-7-10-19(11-8-17)24-27-25(33-28-24)20-5-4-6-21(16-20)34(29,30)26-14-13-18-9-12-22(31-2)23(15-18)32-3/h4-12,15-16,26H,13-14H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50838999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).