3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile

C16H20N2O3S — CID 94804319

IUPAC3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESCC1CCN(C(=O)CS(=O)(=O)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H20N2O3S/c1-13-5-7-18(8-6-13)16(19)12-22(20,21)11-15-4-2-3-14(9-15)10-17/h2-4,9,13H,5-8,11-12H2,1H3
InChIKeyKKPCUZXMFYAIEJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.73
Rot. Bonds4

About 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile

3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile (PubChem CID 94804319) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
PubChem CID94804319
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESCC1CCN(C(=O)CS(=O)(=O)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H20N2O3S/c1-13-5-7-18(8-6-13)16(19)12-22(20,21)11-15-4-2-3-14(9-15)10-17/h2-4,9,13H,5-8,11-12H2,1H3
InChIKeyKKPCUZXMFYAIEJ-UHFFFAOYSA-N
XLogP1.73
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113180832
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile (CID 94804319) is 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile is CC1CCN(C(=O)CS(=O)(=O)Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The InChIKey is KKPCUZXMFYAIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-13-5-7-18(8-6-13)16(19)12-22(20,21)11-15-4-2-3-14(9-15)10-17/h2-4,9,13H,5-8,11-12H2,1H3.
What are the key properties of 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile has a molecular weight of 320.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 94804319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).