3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

C15H20N2O2S — CID 115872288

IUPAC3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C15H20N2O2S/c1-11-6-7-17(10-13(11)3)20(18,19)15-8-14(9-16)5-4-12(15)2/h4-5,8,11,13H,6-7,10H2,1-3H3
InChIKeyIDQHKNFXWKLVAR-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.53
Rot. Bonds2

About 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (PubChem CID 115872288) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
PubChem CID115872288
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C15H20N2O2S/c1-11-6-7-17(10-13(11)3)20(18,19)15-8-14(9-16)5-4-12(15)2/h4-5,8,11,13H,6-7,10H2,1-3H3
InChIKeyIDQHKNFXWKLVAR-UHFFFAOYSA-N
XLogP2.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102955115

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (CID 115872288) is 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The InChIKey is IDQHKNFXWKLVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-6-7-17(10-13(11)3)20(18,19)15-8-14(9-16)5-4-12(15)2/h4-5,8,11,13H,6-7,10H2,1-3H3.
What are the key properties of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 115872288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).