6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile

C12H16N4O2S — CID 86814552

IUPAC6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESC[C@H]1CN(c2cccc(C#N)n2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-10-9-15(6-7-16(10)19(2,17)18)12-5-3-4-11(8-13)14-12/h3-5,10H,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyZHQCUBAKVWYCDO-JTQLQIEISA-N
MW280.35 g/mol
LogP0.42
Rot. Bonds2

About 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile

6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 86814552) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile
PubChem CID86814552
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESC[C@H]1CN(c2cccc(C#N)n2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-10-9-15(6-7-16(10)19(2,17)18)12-5-3-4-11(8-13)14-12/h3-5,10H,6-7,9H2,1-2H3/t10-/m0/s1
InChIKeyZHQCUBAKVWYCDO-JTQLQIEISA-N
XLogP0.42
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-methyl-4-(6-methyl-2-pyridinyl)-1-methylsulfonylpiperazine
CID 86816155
6-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64595716
6-[2-(1-aminoethyl)morpholin-4-yl]pyridine-2-carbonitrile
CID 115315735
6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridine-2-carbonitrile
CID 150768660
(2S)-2-methyl-4-(4-methyl-2-pyridinyl)-1-methylsulfonylpiperazine
CID 91647017
5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
CID 75445341
methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138637
6-[3-(dimethylamino)azetidin-1-yl]pyridine-2-carbonitrile
CID 146386502
6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carbonitrile
CID 64681399
6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridine-2-carbonitrile;ethane
CID 168909423
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbonitrile
CID 78995478
6-(2-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 64589835

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile (CID 86814552) is 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile is C[C@H]1CN(c2cccc(C#N)n2)CCN1S(C)(=O)=O.
What is the InChIKey of 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ZHQCUBAKVWYCDO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-9-15(6-7-16(10)19(2,17)18)12-5-3-4-11(8-13)14-12/h3-5,10H,6-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 86814552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).