2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile

C15H20N2O2S — CID 115872304

IUPAC2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C15H20N2O2S/c1-12-8-10-17(11-13(12)2)20(18,19)15-5-3-14(4-6-15)7-9-16/h3-6,12-13H,7-8,10-11H2,1-2H3
InChIKeyDSKIFLXNHOYONG-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 115872304) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID115872304
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C15H20N2O2S/c1-12-8-10-17(11-13(12)2)20(18,19)15-5-3-14(4-6-15)7-9-16/h3-6,12-13H,7-8,10-11H2,1-2H3
InChIKeyDSKIFLXNHOYONG-UHFFFAOYSA-N
XLogP2.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile (CID 115872304) is 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile is CC1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C.
What is the InChIKey of 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is DSKIFLXNHOYONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-12-8-10-17(11-13(12)2)20(18,19)15-5-3-14(4-6-15)7-9-16/h3-6,12-13H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 115872304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).