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

C26H23FN2O7S — CID 23801820

IUPACmethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O7S/c1-35-21-11-13-22(14-12-21)37(33,34)28(16-17-3-7-19(27)8-4-17)23-15-24(30)29(25(23)31)20-9-5-18(6-10-20)26(32)36-2/h3-14,23H,15-16H2,1-2H3
InChIKeyXGEHUEUJVCANJR-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.14
Rot. Bonds8

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

methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23801820) has the molecular formula C26H23FN2O7S and a molecular weight of 526.54 g/mol. Its IUPAC name is methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23801820
Molecular FormulaC26H23FN2O7S
Molecular Weight526.54 g/mol
Exact Mass526.12
IUPAC Namemethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O7S/c1-35-21-11-13-22(14-12-21)37(33,34)28(16-17-3-7-19(27)8-4-17)23-15-24(30)29(25(23)31)20-9-5-18(6-10-20)26(32)36-2/h3-14,23H,15-16H2,1-2H3
InChIKeyXGEHUEUJVCANJR-UHFFFAOYSA-N
XLogP3.14
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.14
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

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886767
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830636
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914837
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23915163
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23801820) is methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is XGEHUEUJVCANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O7S/c1-35-21-11-13-22(14-12-21)37(33,34)28(16-17-3-7-19(27)8-4-17)23-15-24(30)29(25(23)31)20-9-5-18(6-10-20)26(32)36-2/h3-14,23H,15-16H2,1-2H3.
What are the key properties of methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 526.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23801820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).