1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile

C13H16N2O2S — CID 110711565

IUPAC1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyOBSDEJGZMBBTFY-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.50
Rot. Bonds2

About 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile

1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile (PubChem CID 110711565) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
PubChem CID110711565
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyOBSDEJGZMBBTFY-UHFFFAOYSA-N
XLogP1.50
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-4-phenylpiperidine-4-carbonitrile
CID 110711569
1-methylsulfonyl-4-phenylpiperidin-4-ol
CID 90920425
1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
CID 163665844
CID 163665844
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
CID 5012397
1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-(4,6-dimethylpyrimidin-2-yl)-4-phenylpiperidine-4-carbonitrile
CID 134713638
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate
CID 4651024
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
CID 4058342

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile (CID 110711565) is 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile is CS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile?
The InChIKey is OBSDEJGZMBBTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-18(16,17)15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile?
1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 110711565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).