3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile

C15H20N2O3S — CID 114502321

IUPAC3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
SMILESCC1CN(CCS(=O)(=O)c2cccc(C#N)c2)CCC1O
InChIInChI=1S/C15H20N2O3S/c1-12-11-17(6-5-15(12)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
InChIKeyYZHPUEMHLLUDIF-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.03
Rot. Bonds4

About 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile

3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 114502321) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
PubChem CID114502321
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
SMILESCC1CN(CCS(=O)(=O)c2cccc(C#N)c2)CCC1O
InChIInChI=1S/C15H20N2O3S/c1-12-11-17(6-5-15(12)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
InChIKeyYZHPUEMHLLUDIF-UHFFFAOYSA-N
XLogP1.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
CID 167867922
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
CID 114761062
1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile (CID 114502321) is 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile is CC1CN(CCS(=O)(=O)c2cccc(C#N)c2)CCC1O.
What is the InChIKey of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is YZHPUEMHLLUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-11-17(6-5-15(12)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-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile?
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 114502321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).