1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

C11H13NO4S — CID 2837293

IUPAC1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
InChIKeyJUSWZYFYLXTMLJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.92
Rot. Bonds3

About 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 2837293) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID2837293
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
InChIKeyJUSWZYFYLXTMLJ-UHFFFAOYSA-N
XLogP0.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid (CID 2837293) is 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JUSWZYFYLXTMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14).
What are the key properties of 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2837293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).