3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile

C13H16N2O3S — CID 107225183

IUPAC3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O3S/c1-10-4-5-11(8-14)7-13(10)19(17,18)15-6-2-3-12(16)9-15/h4-5,7,12,16H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyGVMYAJOARFKHSO-LBPRGKRZSA-N
MW280.35 g/mol
LogP1.01
Rot. Bonds2

About 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile

3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 107225183) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
PubChem CID107225183
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O3S/c1-10-4-5-11(8-14)7-13(10)19(17,18)15-6-2-3-12(16)9-15/h4-5,7,12,16H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyGVMYAJOARFKHSO-LBPRGKRZSA-N
XLogP1.01
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
(3S)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213866
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile (CID 107225183) is 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is GVMYAJOARFKHSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-4-5-11(8-14)7-13(10)19(17,18)15-6-2-3-12(16)9-15/h4-5,7,12,16H,2-3,6,9H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile?
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 107225183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).