3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide

C20H24N4O5S — CID 55409548

IUPAC3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(-c2noc(CNc3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1OC
InChIInChI=1S/C20H24N4O5S/c1-13-6-8-15(30(25,26)24(2)3)11-16(13)21-12-19-22-20(23-29-19)14-7-9-17(27-4)18(10-14)28-5/h6-11,21H,12H2,1-5H3
InChIKeyMAUTYMMZYZBWSJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.92
Rot. Bonds8

About 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide

3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 55409548) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
PubChem CID55409548
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(-c2noc(CNc3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1OC
InChIInChI=1S/C20H24N4O5S/c1-13-6-8-15(30(25,26)24(2)3)11-16(13)21-12-19-22-20(23-29-19)14-7-9-17(27-4)18(10-14)28-5/h6-11,21H,12H2,1-5H3
InChIKeyMAUTYMMZYZBWSJ-UHFFFAOYSA-N
XLogP2.92
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N,4-trimethyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzenesulfonamide
CID 134018234
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 78841896
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
N,N-diethyl-4-methoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenesulfonamide
CID 31984054
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 86879092
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 60535395

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide (CID 55409548) is 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide is COc1ccc(-c2noc(CNc3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1OC.
What is the InChIKey of 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is MAUTYMMZYZBWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-13-6-8-15(30(25,26)24(2)3)11-16(13)21-12-19-22-20(23-29-19)14-7-9-17(27-4)18(10-14)28-5/h6-11,21H,12H2,1-5H3.
What are the key properties of 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide?
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 55409548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).