1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile

C9H16N2O2S — CID 103990296

IUPAC1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-3-14(12,13)11-6-4-9(2,8-10)5-7-11/h3-7H2,1-2H3
InChIKeyKNEYZTLSOGHUSC-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.96
Rot. Bonds2

About 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile

1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile (PubChem CID 103990296) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
PubChem CID103990296
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-3-14(12,13)11-6-4-9(2,8-10)5-7-11/h3-7H2,1-2H3
InChIKeyKNEYZTLSOGHUSC-UHFFFAOYSA-N
XLogP0.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethylsulfonyl)-4-methylpiperidine-4-carbonitrile
CID 103990319
1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
CID 113362560
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
1-ethylsulfonyl-4-methylpiperidin-4-amine
CID 71167424
4-cyano-N-cyclopropyl-4-methylpiperidine-1-sulfonamide
CID 104919438
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990351
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
4-methyl-1-(1H-pyrazol-5-ylsulfonyl)piperidine-4-carbonitrile
CID 107160788
ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
4-cyano-4-methylpiperidine-1-carboxamide
CID 103975376
1-(2-fluoroethyl)-4-methylpiperidine-4-carbonitrile
CID 103993957
4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile (CID 103990296) is 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile is CCS(=O)(=O)N1CCC(C)(C#N)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile?
The InChIKey is KNEYZTLSOGHUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-14(12,13)11-6-4-9(2,8-10)5-7-11/h3-7H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile?
1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile has a molecular weight of 216.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103990296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).