2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile

C13H14N2O3S — CID 114500080

IUPAC2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccccc2C#N)CCC1=O
InChIInChI=1S/C13H14N2O3S/c1-10-9-15(7-6-12(10)16)19(17,18)13-5-3-2-4-11(13)8-14/h2-5,10H,6-7,9H2,1H3
InChIKeyMWKWZTBFGLWQMZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.16
Rot. Bonds2

About 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile

2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 114500080) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
PubChem CID114500080
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccccc2C#N)CCC1=O
InChIInChI=1S/C13H14N2O3S/c1-10-9-15(7-6-12(10)16)19(17,18)13-5-3-2-4-11(13)8-14/h2-5,10H,6-7,9H2,1H3
InChIKeyMWKWZTBFGLWQMZ-UHFFFAOYSA-N
XLogP1.16
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile (CID 114500080) is 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccccc2C#N)CCC1=O.
What is the InChIKey of 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is MWKWZTBFGLWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-10-9-15(7-6-12(10)16)19(17,18)13-5-3-2-4-11(13)8-14/h2-5,10H,6-7,9H2,1H3.
What are the key properties of 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile?
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 114500080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).