2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile

C13H25N3O3S — CID 79593694

IUPAC2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H25N3O3S/c1-12(2)19-9-10-20(17,18)16-7-5-15(6-8-16)13(3,4)11-14/h12H,5-10H2,1-4H3
InChIKeyNXIVFPARFOVXNV-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.66
Rot. Bonds6

About 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 79593694) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID79593694
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H25N3O3S/c1-12(2)19-9-10-20(17,18)16-7-5-15(6-8-16)13(3,4)11-14/h12H,5-10H2,1-4H3
InChIKeyNXIVFPARFOVXNV-UHFFFAOYSA-N
XLogP0.66
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile (CID 79593694) is 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile is CC(C)OCCS(=O)(=O)N1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is NXIVFPARFOVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-12(2)19-9-10-20(17,18)16-7-5-15(6-8-16)13(3,4)11-14/h12H,5-10H2,1-4H3.
What are the key properties of 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 303.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 79593694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).