1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H14N2O4S — CID 3135547

IUPAC1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESNc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15)
InChIKeyXTPPHZWDRNGVTM-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.51
Rot. Bonds3

About 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 3135547) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID3135547
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESNc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15)
InChIKeyXTPPHZWDRNGVTM-UHFFFAOYSA-N
XLogP0.51
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 3135547) is 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid is Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XTPPHZWDRNGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15).
What are the key properties of 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3135547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).