3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H15N3O2S — CID 113284408

IUPAC3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-1-5-12(7-10)18(16,17)15-6-2-4-11(15)9-14/h1,3,5,7,11H,2,4,6,9,14H2
InChIKeyOVNHZVMVDOOSJP-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.67
Rot. Bonds3

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

3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 113284408) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID113284408
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-1-5-12(7-10)18(16,17)15-6-2-4-11(15)9-14/h1,3,5,7,11H,2,4,6,9,14H2
InChIKeyOVNHZVMVDOOSJP-UHFFFAOYSA-N
XLogP0.67
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988934
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 119988615
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
[(2S)-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 97325791
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
2-[(2R)-2-(aminomethyl)piperidin-1-yl]sulfonylpyridine-4-carbonitrile
CID 97165435
3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 129425478
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 113284408) is 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCCC2CN)c1.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is OVNHZVMVDOOSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-8-10-3-1-5-12(7-10)18(16,17)15-6-2-4-11(15)9-14/h1,3,5,7,11H,2,4,6,9,14H2.
What are the key properties of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.67, 3 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]sulfonylbenzonitrile is sourced from PubChem (CID 113284408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).