2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile

C15H20N2O2S — CID 115752985

IUPAC2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-12(2)14-7-8-17(10-14)20(18,19)11-15-6-4-3-5-13(15)9-16/h3-6,12,14H,7-8,10-11H2,1-2H3
InChIKeyIOHXETKFRKKFOZ-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.37
Rot. Bonds4

About 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile

2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 115752985) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID115752985
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-12(2)14-7-8-17(10-14)20(18,19)11-15-6-4-3-5-13(15)9-16/h3-6,12,14H,7-8,10-11H2,1-2H3
InChIKeyIOHXETKFRKKFOZ-UHFFFAOYSA-N
XLogP2.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
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2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
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2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
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2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile
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1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
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2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile (CID 115752985) is 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile is CC(C)C1CCN(S(=O)(=O)Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is IOHXETKFRKKFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-12(2)14-7-8-17(10-14)20(18,19)11-15-6-4-3-5-13(15)9-16/h3-6,12,14H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 115752985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).