1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H16N2O5S — CID 155553815

IUPAC1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
InChIKeyMTHLUECOFDPPBS-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.39
Rot. Bonds3

About 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 155553815) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID155553815
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
InChIKeyMTHLUECOFDPPBS-UHFFFAOYSA-N
XLogP0.39
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylic Acid
CID 5144111
1-(4-Chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 155513742
1-(3,5-Dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 155514238
Methyl 1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 155515322
4-[4-(Hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-2,5-dimethylbenzenesulfonamide
CID 155524252
Methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 155530944
4-{5-[(4-methylpiperidin-1-yl)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid
CID 3244810
4-{5-[(cyclopentylamino)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid
CID 3235797
4-[5-[Butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 3241333
4-[5-[4-(2,5-Dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 6622503
4-[5-[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 9551303
4-{5-[(4-Ethylphenyl)sulfamoyl]-2,3-dihydro-1H-indol-1-YL}-4-oxobutanoic acid
CID 20864292

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 155553815) is 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MTHLUECOFDPPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20).
What are the key properties of 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155553815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).