4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H15N3O2S — CID 113284421

IUPAC4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-5-12(6-4-10)18(16,17)15-7-1-2-11(15)9-14/h3-6,11H,1-2,7,9,14H2
InChIKeyYRDFRLKQXKVZMD-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.67
Rot. Bonds3

About 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 113284421) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID113284421
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-5-12(6-4-10)18(16,17)15-7-1-2-11(15)9-14/h3-6,11H,1-2,7,9,14H2
InChIKeyYRDFRLKQXKVZMD-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

3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carbonitrile
CID 114166904
4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 47813972
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 115312365
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
[1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988531
2-[(2R)-2-(aminomethyl)piperidin-1-yl]sulfonylpyridine-4-carbonitrile
CID 97165435

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 113284421) is 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC2CN)cc1.
What is the InChIKey of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YRDFRLKQXKVZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-8-10-3-5-12(6-4-10)18(16,17)15-7-1-2-11(15)9-14/h3-6,11H,1-2,7,9,14H2.
What are the key properties of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[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 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 113284421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).