4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile

C13H18N2O3S — CID 75477706

IUPAC4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile
SMILESCc1ccn(CCCS(=O)(=O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H18N2O3S/c1-10(2)19(17,18)8-4-6-15-7-5-11(3)12(9-14)13(15)16/h5,7,10H,4,6,8H2,1-3H3
InChIKeyULZJFEVESMWBMT-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.24
Rot. Bonds5

About 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile

4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile (PubChem CID 75477706) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile
PubChem CID75477706
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile
SMILESCc1ccn(CCCS(=O)(=O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H18N2O3S/c1-10(2)19(17,18)8-4-6-15-7-5-11(3)12(9-14)13(15)16/h5,7,10H,4,6,8H2,1-3H3
InChIKeyULZJFEVESMWBMT-UHFFFAOYSA-N
XLogP1.24
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile (CID 75477706) is 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile is Cc1ccn(CCCS(=O)(=O)C(C)C)c(=O)c1C#N.
What is the InChIKey of 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile?
The InChIKey is ULZJFEVESMWBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(2)19(17,18)8-4-6-15-7-5-11(3)12(9-14)13(15)16/h5,7,10H,4,6,8H2,1-3H3.
What are the key properties of 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile?
4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-1-(3-propan-2-ylsulfonylpropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 75477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).