2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile

C13H23N3O3S — CID 63341138

IUPAC2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H23N3O3S/c1-13(2,11-14)15-5-7-16(8-6-15)20(17,18)12-3-9-19-10-4-12/h12H,3-10H2,1-2H3
InChIKeyLTKUTYZVOGEZNV-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.41
Rot. Bonds3

About 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 63341138) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID63341138
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H23N3O3S/c1-13(2,11-14)15-5-7-16(8-6-15)20(17,18)12-3-9-19-10-4-12/h12H,3-10H2,1-2H3
InChIKeyLTKUTYZVOGEZNV-UHFFFAOYSA-N
XLogP0.41
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-(3-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63340968
4-chloro-1-(oxan-4-ylsulfonyl)piperidine
CID 63396412
1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine
CID 155036372
4-tert-butyl-1-cyclopropylsulfonylpiperidine
CID 59732265
2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
CID 65262935
1-cyclopropylsulfonyl-4-methylpiperazine
CID 59576558
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile
CID 79593694
2-methyl-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]propanenitrile
CID 60681866
N-[1-(oxan-4-ylsulfonyl)piperidin-4-ylidene]hydroxylamine
CID 55031394
1-tert-butyl-4-(1-tert-butylpyrrolidin-3-yl)sulfonylpiperazine
CID 153452685
2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile (CID 63341138) is 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is LTKUTYZVOGEZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,11-14)15-5-7-16(8-6-15)20(17,18)12-3-9-19-10-4-12/h12H,3-10H2,1-2H3.
What are the key properties of 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 301.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).