4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C14H19N3O2S — CID 63263871

IUPAC4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCNCC1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H19N3O2S/c1-16-9-14-6-7-17(10-14)20(18,19)11-13-4-2-12(8-15)3-5-13/h2-5,14,16H,6-7,9-11H2,1H3
InChIKeyHDWAXVDDJJCMGG-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.93
Rot. Bonds5

About 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 63263871) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID63263871
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCNCC1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H19N3O2S/c1-16-9-14-6-7-17(10-14)20(18,19)11-13-4-2-12(8-15)3-5-13/h2-5,14,16H,6-7,9-11H2,1H3
InChIKeyHDWAXVDDJJCMGG-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 119961026
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 167753688

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 63263871) is 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CNCC1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is HDWAXVDDJJCMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-9-14-6-7-17(10-14)20(18,19)11-13-4-2-12(8-15)3-5-13/h2-5,14,16H,6-7,9-11H2,1H3.
What are the key properties of 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 293.39 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63263871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).