4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile

C12H22N2O3S — CID 103990255

IUPAC4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C12H22N2O3S/c1-11(2)17-8-9-18(15,16)14-6-4-12(3,10-13)5-7-14/h11H,4-9H2,1-3H3
InChIKeyYEQQAHOJDZNUOL-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.37
Rot. Bonds5

About 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile

4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile (PubChem CID 103990255) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
PubChem CID103990255
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C12H22N2O3S/c1-11(2)17-8-9-18(15,16)14-6-4-12(3,10-13)5-7-14/h11H,4-9H2,1-3H3
InChIKeyYEQQAHOJDZNUOL-UHFFFAOYSA-N
XLogP1.37
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile (CID 103990255) is 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile is CC(C)OCCS(=O)(=O)N1CCC(C)(C#N)CC1.
What is the InChIKey of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The InChIKey is YEQQAHOJDZNUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-11(2)17-8-9-18(15,16)14-6-4-12(3,10-13)5-7-14/h11H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile has a molecular weight of 274.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 103990255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).