2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C13H17N3O2S — CID 115300309

IUPAC2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCNC1CCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-13-6-7-16(9-13)19(17,18)10-12-5-3-2-4-11(12)8-14/h2-5,13,15H,6-7,9-10H2,1H3
InChIKeyVOPGXXDKNDFTAG-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds4

About 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 115300309) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID115300309
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCNC1CCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-13-6-7-16(9-13)19(17,18)10-12-5-3-2-4-11(12)8-14/h2-5,13,15H,6-7,9-10H2,1H3
InChIKeyVOPGXXDKNDFTAG-UHFFFAOYSA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
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2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
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1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
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1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 115300309) is 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CNC1CCN(S(=O)(=O)Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is VOPGXXDKNDFTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-13-6-7-16(9-13)19(17,18)10-12-5-3-2-4-11(12)8-14/h2-5,13,15H,6-7,9-10H2,1H3.
What are the key properties of 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 115300309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).