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

C13H17N3O2S — CID 115312346

IUPAC3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C13H17N3O2S/c14-8-11-3-1-4-12(7-11)10-19(17,18)16-6-2-5-13(16)9-15/h1,3-4,7,13H,2,5-6,9-10,15H2
InChIKeyVISXFWBPWVKRNO-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.81
Rot. Bonds4

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

3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 115312346) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID115312346
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C13H17N3O2S/c14-8-11-3-1-4-12(7-11)10-19(17,18)16-6-2-5-13(16)9-15/h1,3-4,7,13H,2,5-6,9-10,15H2
InChIKeyVISXFWBPWVKRNO-UHFFFAOYSA-N
XLogP0.81
TPSA87.19 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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 119984846
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 115312346) is 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCCC2CN)c1.
What is the InChIKey of 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is VISXFWBPWVKRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-8-11-3-1-4-12(7-11)10-19(17,18)16-6-2-5-13(16)9-15/h1,3-4,7,13H,2,5-6,9-10,15H2.
What are the key properties of 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 115312346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).