1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile

C13H16N2O4S2 — CID 48946415

IUPAC1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C13H16N2O4S2/c1-20(16,17)12-4-2-3-5-13(12)21(18,19)15-8-6-11(10-14)7-9-15/h2-5,11H,6-9H2,1H3
InChIKeyIGLTZHUZHNPLSY-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.01
Rot. Bonds3

About 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile

1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile (PubChem CID 48946415) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile
PubChem CID48946415
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C13H16N2O4S2/c1-20(16,17)12-4-2-3-5-13(12)21(18,19)15-8-6-11(10-14)7-9-15/h2-5,11H,6-9H2,1H3
InChIKeyIGLTZHUZHNPLSY-UHFFFAOYSA-N
XLogP1.01
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile?
The IUPAC name of 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile (CID 48946415) is 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile?
The InChIKey is IGLTZHUZHNPLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-20(16,17)12-4-2-3-5-13(12)21(18,19)15-8-6-11(10-14)7-9-15/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile?
1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 48946415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).