4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C15H20N2O3S — CID 102957811

IUPAC4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCOC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C15H20N2O3S/c1-12-7-8-17(10-15(12)20-2)21(18,19)11-14-5-3-13(9-16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3
InChIKeyLNDWLKOSRGFAFZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.74
Rot. Bonds4

About 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 102957811) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID102957811
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCOC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C15H20N2O3S/c1-12-7-8-17(10-15(12)20-2)21(18,19)11-14-5-3-13(9-16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3
InChIKeyLNDWLKOSRGFAFZ-UHFFFAOYSA-N
XLogP1.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166989
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
2-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 102970782
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 167753688
1-[[4-(chloromethyl)phenyl]methylsulfonyl]-3-methoxypyrrolidine
CID 103541220

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 102957811) is 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is COC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1C.
What is the InChIKey of 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is LNDWLKOSRGFAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-7-8-17(10-15(12)20-2)21(18,19)11-14-5-3-13(9-16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 102957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).