N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

C22H27N3O4S — CID 100608810

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(C)c1
InChIInChI=1S/C22H27N3O4S/c1-14-11-18(28-6)12-15(2)20(14)30(26,27)23-13-19-24-21(25-29-19)16-7-9-17(10-8-16)22(3,4)5/h7-12,23H,13H2,1-6H3
InChIKeyOQPAHMBOTYMBOU-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.14
Rot. Bonds6

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 100608810) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
PubChem CID100608810
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(C)c1
InChIInChI=1S/C22H27N3O4S/c1-14-11-18(28-6)12-15(2)20(14)30(26,27)23-13-19-24-21(25-29-19)16-7-9-17(10-8-16)22(3,4)5/h7-12,23H,13H2,1-6H3
InChIKeyOQPAHMBOTYMBOU-UHFFFAOYSA-N
XLogP4.14
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100749615
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]acetamide
CID 17101470
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154665
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
4-methoxy-2,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 100761906
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46365752

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 100608810) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(C)c1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The InChIKey is OQPAHMBOTYMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-11-18(28-6)12-15(2)20(14)30(26,27)23-13-19-24-21(25-29-19)16-7-9-17(10-8-16)22(3,4)5/h7-12,23H,13H2,1-6H3.
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 100608810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).