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

C14H18N2O2S — CID 17479009

IUPAC4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3
InChIKeyYZPQMEZXPLKMLP-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.12
Rot. Bonds3

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

4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 17479009) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID17479009
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3
InChIKeyYZPQMEZXPLKMLP-UHFFFAOYSA-N
XLogP2.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 17479009) is 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is CC1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is YZPQMEZXPLKMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3.
What are the key properties of 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 17479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).