4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile

C15H20N2O3S — CID 102780954

IUPAC4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCC1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1CO
InChIInChI=1S/C15H20N2O3S/c1-12-6-7-17(15(12)11-18)8-9-21(19,20)14-4-2-13(10-16)3-5-14/h2-5,12,15,18H,6-9,11H2,1H3
InChIKeyMJLUNAHLRYZOAM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.03
Rot. Bonds5

About 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile

4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 102780954) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID102780954
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCC1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1CO
InChIInChI=1S/C15H20N2O3S/c1-12-6-7-17(15(12)11-18)8-9-21(19,20)14-4-2-13(10-16)3-5-14/h2-5,12,15,18H,6-9,11H2,1H3
InChIKeyMJLUNAHLRYZOAM-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

3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
CID 71864322
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
CID 82755904
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
6-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
CID 102780806
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102777517
[3-methyl-1-(2-sulfanylethyl)pyrrolidin-2-yl]methanol
CID 102789795
[1-(2-fluoroethyl)-3-methylpyrrolidin-2-yl]methanol
CID 102787851

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile (CID 102780954) is 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile is CC1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1CO.
What is the InChIKey of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is MJLUNAHLRYZOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-6-7-17(15(12)11-18)8-9-21(19,20)14-4-2-13(10-16)3-5-14/h2-5,12,15,18H,6-9,11H2,1H3.
What are the key properties of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile?
4-[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 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 102780954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).