ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C25H27N3O7S — CID 25043609

IUPACethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C25H27N3O7S/c1-2-35-25(32)18-7-9-19(10-8-18)28-22(29)15-21(24(28)31)27(23(30)17-5-6-17)14-13-16-3-11-20(12-4-16)36(26,33)34/h3-4,7-12,17,21H,2,5-6,13-15H2,1H3,(H2,26,33,34)
InChIKeyIAUKROXGDSVFFL-UHFFFAOYSA-N
MW513.57 g/mol
LogP1.62
Rot. Bonds9

About ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 25043609) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID25043609
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Nameethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C25H27N3O7S/c1-2-35-25(32)18-7-9-19(10-8-18)28-22(29)15-21(24(28)31)27(23(30)17-5-6-17)14-13-16-3-11-20(12-4-16)36(26,33)34/h3-4,7-12,17,21H,2,5-6,13-15H2,1H3,(H2,26,33,34)
InChIKeyIAUKROXGDSVFFL-UHFFFAOYSA-N
XLogP1.62
TPSA144.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
N-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 3121054
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25038512
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 25046275
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 5081940
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
CID 25046236
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25049619
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]furan-2-carboxamide
CID 25043221
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25045327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 25043609) is ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C3CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IAUKROXGDSVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-2-35-25(32)18-7-9-19(10-8-18)28-22(29)15-21(24(28)31)27(23(30)17-5-6-17)14-13-16-3-11-20(12-4-16)36(26,33)34/h3-4,7-12,17,21H,2,5-6,13-15H2,1H3,(H2,26,33,34).
What are the key properties of ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 513.57 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 25043609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).