6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile

C17H19N3O2S — CID 156650881

IUPAC6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile
SMILESCc1ccc2nc(N3CCCC(S(C)(=O)=O)C3)cc(C#N)c2c1
InChIInChI=1S/C17H19N3O2S/c1-12-5-6-16-15(8-12)13(10-18)9-17(19-16)20-7-3-4-14(11-20)23(2,21)22/h5-6,8-9,14H,3-4,7,11H2,1-2H3
InChIKeyOWOBEEZXELDPAN-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.43
Rot. Bonds2

About 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile

6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile (PubChem CID 156650881) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile
PubChem CID156650881
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile
SMILESCc1ccc2nc(N3CCCC(S(C)(=O)=O)C3)cc(C#N)c2c1
InChIInChI=1S/C17H19N3O2S/c1-12-5-6-16-15(8-12)13(10-18)9-17(19-16)20-7-3-4-14(11-20)23(2,21)22/h5-6,8-9,14H,3-4,7,11H2,1-2H3
InChIKeyOWOBEEZXELDPAN-UHFFFAOYSA-N
XLogP2.43
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile?
The IUPAC name of 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile (CID 156650881) is 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile?
The canonical SMILES for 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile is Cc1ccc2nc(N3CCCC(S(C)(=O)=O)C3)cc(C#N)c2c1.
What is the InChIKey of 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile?
The InChIKey is OWOBEEZXELDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-5-6-16-15(8-12)13(10-18)9-17(19-16)20-7-3-4-14(11-20)23(2,21)22/h5-6,8-9,14H,3-4,7,11H2,1-2H3.
What are the key properties of 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile?
6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methylsulfonylpiperidin-1-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 156650881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).