1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H20N2O2S — CID 103198218

IUPAC1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)c1ccccc1N1CCCC2CNCC21
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)14-7-3-2-6-12(14)16-8-4-5-11-9-15-10-13(11)16/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3
InChIKeyYYOAEFGBCIMCQJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.28
Rot. Bonds2

About 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103198218) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103198218
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)c1ccccc1N1CCCC2CNCC21
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)14-7-3-2-6-12(14)16-8-4-5-11-9-15-10-13(11)16/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3
InChIKeyYYOAEFGBCIMCQJ-UHFFFAOYSA-N
XLogP1.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103198218) is 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CS(=O)(=O)c1ccccc1N1CCCC2CNCC21.
What is the InChIKey of 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is YYOAEFGBCIMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19(17,18)14-7-3-2-6-12(14)16-8-4-5-11-9-15-10-13(11)16/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3.
What are the key properties of 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 280.39 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103198218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).