4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile

C16H22N2O3S — CID 71980754

IUPAC4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCOCC1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H22N2O3S/c1-21-13-15-3-2-8-18(12-15)9-10-22(19,20)16-6-4-14(11-17)5-7-16/h4-7,15H,2-3,8-10,12-13H2,1H3
InChIKeyAUWNKJKINCXKSE-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.69
Rot. Bonds6

About 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile

4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 71980754) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID71980754
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESCOCC1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H22N2O3S/c1-21-13-15-3-2-8-18(12-15)9-10-22(19,20)16-6-4-14(11-17)5-7-16/h4-7,15H,2-3,8-10,12-13H2,1H3
InChIKeyAUWNKJKINCXKSE-UHFFFAOYSA-N
XLogP1.69
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
CID 71864322
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780954
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 16582642
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile (CID 71980754) is 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile is COCC1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is AUWNKJKINCXKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-13-15-3-2-8-18(12-15)9-10-22(19,20)16-6-4-14(11-17)5-7-16/h4-7,15H,2-3,8-10,12-13H2,1H3.
What are the key properties of 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile?
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile has a molecular weight of 322.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 71980754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).