3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

C14H18N2O3S — CID 43589681

IUPAC3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C14H18N2O3S/c15-8-12-3-1-4-13(7-12)11-20(18,19)16-6-2-5-14(9-16)10-17/h1,3-4,7,14,17H,2,5-6,9-11H2
InChIKeyAOHUSCTXVVRPRJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.09
Rot. Bonds4

About 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 43589681) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID43589681
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C14H18N2O3S/c15-8-12-3-1-4-13(7-12)11-20(18,19)16-6-2-5-14(9-16)10-17/h1,3-4,7,14,17H,2,5-6,9-11H2
InChIKeyAOHUSCTXVVRPRJ-UHFFFAOYSA-N
XLogP1.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 43589681) is 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCCC(CO)C2)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is AOHUSCTXVVRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-8-12-3-1-4-13(7-12)11-20(18,19)16-6-2-5-14(9-16)10-17/h1,3-4,7,14,17H,2,5-6,9-11H2.
What are the key properties of 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 43589681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).