4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile

C13H17N3O2S — CID 120777230

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3O2S/c1-13(9-15)6-7-16(10-13)19(17,18)12-4-2-11(8-14)3-5-12/h2-5H,6-7,9-10,15H2,1H3
InChIKeyFYVKLEYGIDNUSP-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.92
Rot. Bonds3

About 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile

4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 120777230) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID120777230
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3O2S/c1-13(9-15)6-7-16(10-13)19(17,18)12-4-2-11(8-14)3-5-12/h2-5H,6-7,9-10,15H2,1H3
InChIKeyFYVKLEYGIDNUSP-UHFFFAOYSA-N
XLogP0.92
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylmethanamine
CID 120876960
[3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777080
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777409
[1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777119
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile (CID 120777230) is 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile is CC1(CN)CCN(S(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FYVKLEYGIDNUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(9-15)6-7-16(10-13)19(17,18)12-4-2-11(8-14)3-5-12/h2-5H,6-7,9-10,15H2,1H3.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 120777230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).