methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H23BrN2O6S — CID 23998527

IUPACmethyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H23BrN2O6S/c1-35-26(32)19-7-11-21(12-8-19)29-24(30)17-23(25(29)31)28(16-15-18-5-3-2-4-6-18)36(33,34)22-13-9-20(27)10-14-22/h2-14,23H,15-17H2,1H3
InChIKeyIAQJBOKHPWUYDQ-UHFFFAOYSA-N
MW571.45 g/mol
LogP3.80
Rot. Bonds8

About methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23998527) has the molecular formula C26H23BrN2O6S and a molecular weight of 571.45 g/mol. Its IUPAC name is methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23998527
Molecular FormulaC26H23BrN2O6S
Molecular Weight571.45 g/mol
Exact Mass570.05
IUPAC Namemethyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H23BrN2O6S/c1-35-26(32)19-7-11-21(12-8-19)29-24(30)17-23(25(29)31)28(16-15-18-5-3-2-4-6-18)36(33,34)22-13-9-20(27)10-14-22/h2-14,23H,15-17H2,1H3
InChIKeyIAQJBOKHPWUYDQ-UHFFFAOYSA-N
XLogP3.80
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914837
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
CID 25046236
ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23998527) is methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IAQJBOKHPWUYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O6S/c1-35-26(32)19-7-11-21(12-8-19)29-24(30)17-23(25(29)31)28(16-15-18-5-3-2-4-6-18)36(33,34)22-13-9-20(27)10-14-22/h2-14,23H,15-17H2,1H3.
What are the key properties of methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 571.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23998527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).