3-(4-ethoxyphenyl)sulfonylpyrrolidine

C12H17NO3S — CID 82299275

IUPAC3-(4-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(S(=O)(=O)C2CCNC2)cc1
InChIInChI=1S/C12H17NO3S/c1-2-16-10-3-5-11(6-4-10)17(14,15)12-7-8-13-9-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeyGAFAHUUKGQPVHP-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.22
Rot. Bonds4

About 3-(4-ethoxyphenyl)sulfonylpyrrolidine

3-(4-ethoxyphenyl)sulfonylpyrrolidine (PubChem CID 82299275) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonylpyrrolidine
PubChem CID82299275
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(4-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(S(=O)(=O)C2CCNC2)cc1
InChIInChI=1S/C12H17NO3S/c1-2-16-10-3-5-11(6-4-10)17(14,15)12-7-8-13-9-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeyGAFAHUUKGQPVHP-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonylpyrrolidine (CID 82299275) is 3-(4-ethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonylpyrrolidine is CCOc1ccc(S(=O)(=O)C2CCNC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is GAFAHUUKGQPVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-16-10-3-5-11(6-4-10)17(14,15)12-7-8-13-9-12/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)sulfonylpyrrolidine?
3-(4-ethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 255.34 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 82299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).