1-[2-(benzenesulfonyl)ethyl]pyrrolidine

C12H17NO2S — CID 2778353

IUPAC1-[2-(benzenesulfonyl)ethyl]pyrrolidine
SMILESO=S(=O)(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
InChIKeyXPTVKCLAOTZHOT-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.56
Rot. Bonds4

About 1-[2-(benzenesulfonyl)ethyl]pyrrolidine

1-[2-(benzenesulfonyl)ethyl]pyrrolidine (PubChem CID 2778353) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]pyrrolidine
PubChem CID2778353
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[2-(benzenesulfonyl)ethyl]pyrrolidine
SMILESO=S(=O)(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
InChIKeyXPTVKCLAOTZHOT-UHFFFAOYSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(benzenesulfonyl)ethyl]pyrrolidine 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-[2-(benzenesulfonyl)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine (CID 2778353) is 1-[2-(benzenesulfonyl)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine is O=S(=O)(CCN1CCCC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine?
The InChIKey is XPTVKCLAOTZHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine?
1-[2-(benzenesulfonyl)ethyl]pyrrolidine has a molecular weight of 239.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine is sourced from PubChem (CID 2778353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).