3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

C14H18N2O3S — CID 103896762

IUPAC3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C14H18N2O3S/c1-10-5-6-16(9-13(10)17)20(18,19)14-7-12(8-15)4-3-11(14)2/h3-4,7,10,13,17H,5-6,9H2,1-2H3
InChIKeyJCEHCNVAQLGIMX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.26
Rot. Bonds2

About 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (PubChem CID 103896762) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
PubChem CID103896762
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C14H18N2O3S/c1-10-5-6-16(9-13(10)17)20(18,19)14-7-12(8-15)4-3-11(14)2/h3-4,7,10,13,17H,5-6,9H2,1-2H3
InChIKeyJCEHCNVAQLGIMX-UHFFFAOYSA-N
XLogP1.26
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102955115
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (CID 103896762) is 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(C)C(O)C1.
What is the InChIKey of 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The InChIKey is JCEHCNVAQLGIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-5-6-16(9-13(10)17)20(18,19)14-7-12(8-15)4-3-11(14)2/h3-4,7,10,13,17H,5-6,9H2,1-2H3.
What are the key properties of 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 103896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).