2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile

C14H20N4O2S — CID 114598422

IUPAC2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C14H20N4O2S/c1-14(2,11-15)18-9-7-17(8-10-18)13-12(21(3,19)20)5-4-6-16-13/h4-6H,7-10H2,1-3H3
InChIKeyHVNFPLURPQNGKE-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.91
Rot. Bonds3

About 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile (PubChem CID 114598422) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile
PubChem CID114598422
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C14H20N4O2S/c1-14(2,11-15)18-9-7-17(8-10-18)13-12(21(3,19)20)5-4-6-16-13/h4-6H,7-10H2,1-3H3
InChIKeyHVNFPLURPQNGKE-UHFFFAOYSA-N
XLogP0.91
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile (CID 114598422) is 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(c2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile?
The InChIKey is HVNFPLURPQNGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-14(2,11-15)18-9-7-17(8-10-18)13-12(21(3,19)20)5-4-6-16-13/h4-6H,7-10H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile has a molecular weight of 308.41 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 114598422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).