methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H18N2O5S — CID 155530944

IUPACmethyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
InChIInChI=1S/C14H18N2O5S/c1-8-5-12(22(15,19)20)9(2)4-11(8)16-7-10(6-13(16)17)14(18)21-3/h4-5,10H,6-7H2,1-3H3,(H2,15,19,20)
InChIKeyGPAVHWNLQIBJCP-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.48
Rot. Bonds3

About methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 155530944) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID155530944
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namemethyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
InChIInChI=1S/C14H18N2O5S/c1-8-5-12(22(15,19)20)9(2)4-11(8)16-7-10(6-13(16)17)14(18)21-3/h4-5,10H,6-7H2,1-3H3,(H2,15,19,20)
InChIKeyGPAVHWNLQIBJCP-UHFFFAOYSA-N
XLogP0.48
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-[4-(aminosulfonyl)phenyl]-5-oxo-3-pyrrolidinecarboxylate
CID 50873964
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
1-(2,5-Dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 155553815
methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155544664
4-{5-[(Dimethylamino)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid
CID 2761122
4-(5-{[(2-ethylhexyl)amino]sulfonyl}-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
CID 3243399
methyl 4-[5-(2,3-dihydro-1H-indol-1-ylsulfonyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoate
CID 3243580
ethyl 1-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]piperidine-4-carboxylate
CID 4187869
1-[2,5-Dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 71653940

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 155530944) is methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1.
What is the InChIKey of methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GPAVHWNLQIBJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-8-5-12(22(15,19)20)9(2)4-11(8)16-7-10(6-13(16)17)14(18)21-3/h4-5,10H,6-7H2,1-3H3,(H2,15,19,20).
What are the key properties of methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 155530944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).