4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid

C13H18N2O4S — CID 63719639

IUPAC4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccccc1N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H18N2O4S/c1-9-7-15(8-10(9)13(16)17)11-5-3-4-6-12(11)20(18,19)14-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyUOJOTJARBCHFBL-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.75
Rot. Bonds4

About 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 63719639) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID63719639
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccccc1N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H18N2O4S/c1-9-7-15(8-10(9)13(16)17)11-5-3-4-6-12(11)20(18,19)14-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyUOJOTJARBCHFBL-UHFFFAOYSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid (CID 63719639) is 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid is CNS(=O)(=O)c1ccccc1N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UOJOTJARBCHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-7-15(8-10(9)13(16)17)11-5-3-4-6-12(11)20(18,19)14-2/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).