3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile

C15H20N2O3S — CID 102780874

IUPAC3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCC1CCN(CCS(=O)(=O)c2cccc(C#N)c2)C1CO
InChIInChI=1S/C15H20N2O3S/c1-12-5-6-17(15(12)11-18)7-8-21(19,20)14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3
InChIKeyNYJLNOIDXQASGF-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.03
Rot. Bonds5

About 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile

3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 102780874) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID102780874
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCC1CCN(CCS(=O)(=O)c2cccc(C#N)c2)C1CO
InChIInChI=1S/C15H20N2O3S/c1-12-5-6-17(15(12)11-18)7-8-21(19,20)14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3
InChIKeyNYJLNOIDXQASGF-UHFFFAOYSA-N
XLogP1.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780954
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
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3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 109394834
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
CID 71864322
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile (CID 102780874) is 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile is CC1CCN(CCS(=O)(=O)c2cccc(C#N)c2)C1CO.
What is the InChIKey of 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is NYJLNOIDXQASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-5-6-17(15(12)11-18)7-8-21(19,20)14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3.
What are the key properties of 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 102780874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).