ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C22H21BrN2O6S — CID 23970720

IUPACethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C3CC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H21BrN2O6S/c1-2-31-22(28)14-3-7-16(8-4-14)24-20(26)13-19(21(24)27)25(17-9-10-17)32(29,30)18-11-5-15(23)6-12-18/h3-8,11-12,17,19H,2,9-10,13H2,1H3
InChIKeyOGFLUDNNKKTEFR-UHFFFAOYSA-N
MW521.39 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23970720) has the molecular formula C22H21BrN2O6S and a molecular weight of 521.39 g/mol. Its IUPAC name is ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23970720
Molecular FormulaC22H21BrN2O6S
Molecular Weight521.39 g/mol
Exact Mass520.03
IUPAC Nameethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C3CC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H21BrN2O6S/c1-2-31-22(28)14-3-7-16(8-4-14)24-20(26)13-19(21(24)27)25(17-9-10-17)32(29,30)18-11-5-15(23)6-12-18/h3-8,11-12,17,19H,2,9-10,13H2,1H3
InChIKeyOGFLUDNNKKTEFR-UHFFFAOYSA-N
XLogP3.11
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 53.11
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

ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528
4-bromo-N-cyclopropyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914944
N-cyclopropyl-4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970823
methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23772649
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998527
ethyl 4-[3-[cyclopropyl-(2-phenoxyacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970977
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830750
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23942774
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998883
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23914964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23970720) is ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(C3CC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OGFLUDNNKKTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O6S/c1-2-31-22(28)14-3-7-16(8-4-14)24-20(26)13-19(21(24)27)25(17-9-10-17)32(29,30)18-11-5-15(23)6-12-18/h3-8,11-12,17,19H,2,9-10,13H2,1H3.
What are the key properties of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 521.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23970720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).