methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H26N2O7S — CID 23858978

IUPACmethyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O7S/c1-23(2,3)25(33(29,30)18-12-10-17(31-4)11-13-18)19-14-20(26)24(21(19)27)16-8-6-15(7-9-16)22(28)32-5/h6-13,19H,14H2,1-5H3
InChIKeyPRCVUBIYRBPOPF-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.60
Rot. Bonds6

About methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23858978) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23858978
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Namemethyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O7S/c1-23(2,3)25(33(29,30)18-12-10-17(31-4)11-13-18)19-14-20(26)24(21(19)27)16-8-6-15(7-9-16)22(28)32-5/h6-13,19H,14H2,1-5H3
InChIKeyPRCVUBIYRBPOPF-UHFFFAOYSA-N
XLogP2.60
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192
methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743520
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830578
N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23859077
4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25049106
methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23772649
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
N-cyclopentyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-methoxybenzamide
CID 25037158
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
N-[4-[3-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23914922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23858978) is methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PRCVUBIYRBPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-23(2,3)25(33(29,30)18-12-10-17(31-4)11-13-18)19-14-20(26)24(21(19)27)16-8-6-15(7-9-16)22(28)32-5/h6-13,19H,14H2,1-5H3.
What are the key properties of methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 474.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23858978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).