[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C21H22N2O6S — CID 2604552

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-8-10-17(11-9-15)22(2)30(27,28)18-6-3-5-16(13-18)21(26)29-14-20(25)23-12-4-7-19(23)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3
InChIKeyUQGGAEQSBRIUEV-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.13
Rot. Bonds6

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2604552) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2604552
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-8-10-17(11-9-15)22(2)30(27,28)18-6-3-5-16(13-18)21(26)29-14-20(25)23-12-4-7-19(23)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3
InChIKeyUQGGAEQSBRIUEV-UHFFFAOYSA-N
XLogP2.13
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2585452
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604678
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2631595
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604550
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557461
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2604552) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC3=O)c2)cc1.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is UQGGAEQSBRIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-15-8-10-17(11-9-15)22(2)30(27,28)18-6-3-5-16(13-18)21(26)29-14-20(25)23-12-4-7-19(23)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 430.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2604552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).