1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid

C14H20N2O4S — CID 63721572

IUPAC1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ccccc2S(=O)(=O)N(C)C)CC1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-8-16(9-11(10)14(17)18)12-6-4-5-7-13(12)21(19,20)15(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyMRVVOKSULUFTCS-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.09
Rot. Bonds4

About 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721572) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721572
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ccccc2S(=O)(=O)N(C)C)CC1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-8-16(9-11(10)14(17)18)12-6-4-5-7-13(12)21(19,20)15(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyMRVVOKSULUFTCS-UHFFFAOYSA-N
XLogP1.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63721572) is 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(c2ccccc2S(=O)(=O)N(C)C)CC1C(=O)O.
What is the InChIKey of 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MRVVOKSULUFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-8-16(9-11(10)14(17)18)12-6-4-5-7-13(12)21(19,20)15(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).