N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide

C24H26N4O6S — CID 100749615

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C24H26N4O6S/c1-24(2,3)16-7-5-15(6-8-16)23-26-20(34-27-23)14-25-35(31,32)17-9-10-19(33-4)18(13-17)28-21(29)11-12-22(28)30/h5-10,13,25H,11-12,14H2,1-4H3
InChIKeyAYTWLQMABYWMGJ-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.17
Rot. Bonds7

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide (PubChem CID 100749615) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
PubChem CID100749615
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C24H26N4O6S/c1-24(2,3)16-7-5-15(6-8-16)23-26-20(34-27-23)14-25-35(31,32)17-9-10-19(33-4)18(13-17)28-21(29)11-12-22(28)30/h5-10,13,25H,11-12,14H2,1-4H3
InChIKeyAYTWLQMABYWMGJ-UHFFFAOYSA-N
XLogP3.17
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100608810
3-fluoro-4-methoxy-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 99837652
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]acetamide
CID 17101470
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 100530587
N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100758452
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide (CID 100749615) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1C(=O)CCC1=O.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The InChIKey is AYTWLQMABYWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-24(2,3)16-7-5-15(6-8-16)23-26-20(34-27-23)14-25-35(31,32)17-9-10-19(33-4)18(13-17)28-21(29)11-12-22(28)30/h5-10,13,25H,11-12,14H2,1-4H3.
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide has a molecular weight of 498.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100749615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).