3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C16H23NO2S — CID 102894110

IUPAC3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCS(=O)(=O)c1ccc(CCC2NCC3CCCC32)cc1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)14-8-5-12(6-9-14)7-10-16-15-4-2-3-13(15)11-17-16/h5-6,8-9,13,15-17H,2-4,7,10-11H2,1H3
InChIKeySMDVZWDTFTVNLQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894110) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894110
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCS(=O)(=O)c1ccc(CCC2NCC3CCCC32)cc1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)14-8-5-12(6-9-14)7-10-16-15-4-2-3-13(15)11-17-16/h5-6,8-9,13,15-17H,2-4,7,10-11H2,1H3
InChIKeySMDVZWDTFTVNLQ-UHFFFAOYSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole 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 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894110) is 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is CS(=O)(=O)c1ccc(CCC2NCC3CCCC32)cc1.
What is the InChIKey of 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is SMDVZWDTFTVNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20(18,19)14-8-5-12(6-9-14)7-10-16-15-4-2-3-13(15)11-17-16/h5-6,8-9,13,15-17H,2-4,7,10-11H2,1H3.
What are the key properties of 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 293.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).