3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine

C13H19NO3S — CID 114796528

IUPAC3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(OCCC2CCNC2)cc1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-12(3-5-13)17-9-7-11-6-8-14-10-11/h2-5,11,14H,6-10H2,1H3
InChIKeyISENQPMAGCMLQF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine

3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine (PubChem CID 114796528) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
PubChem CID114796528
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(OCCC2CCNC2)cc1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-12(3-5-13)17-9-7-11-6-8-14-10-11/h2-5,11,14H,6-10H2,1H3
InChIKeyISENQPMAGCMLQF-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
CID 119534985
4-[(1R,2S)-2-[2-(4-methylsulfonylphenoxy)ethyl]cyclopropyl]piperidine
CID 141268685
3-(4-methylsulfonylphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558807
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
3-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)propanamide
CID 119463901
4-[4-(2-cyclohexylethoxy)phenyl]sulfonylpiperidine
CID 59862389
4-propoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563620
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
5-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)pentanamide
CID 119461425
5-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119451061
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
(3S)-3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 93080822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine (CID 114796528) is 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine is CS(=O)(=O)c1ccc(OCCC2CCNC2)cc1.
What is the InChIKey of 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine?
The InChIKey is ISENQPMAGCMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-12(3-5-13)17-9-7-11-6-8-14-10-11/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine?
3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine has a molecular weight of 269.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 114796528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).