3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

C14H20ClN3O2S — CID 119990836

IUPAC3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1C.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-11-8-12(9-15)5-6-14(11)20(18,19)17-7-3-4-13(17)10-16-2;/h5-6,8,13,16H,3-4,7,10H2,1-2H3;1H
InChIKeyWGAHZDNWKHGPJK-UHFFFAOYSA-N
MW329.85 g/mol
LogP1.66
Rot. Bonds4

About 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 119990836) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID119990836
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1C.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-11-8-12(9-15)5-6-14(11)20(18,19)17-7-3-4-13(17)10-16-2;/h5-6,8,13,16H,3-4,7,10H2,1-2H3;1H
InChIKeyWGAHZDNWKHGPJK-UHFFFAOYSA-N
XLogP1.66
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103833725
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250454
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
CID 104952984
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 120875511
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 119990836) is 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is CNCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1C.Cl.
What is the InChIKey of 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is WGAHZDNWKHGPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.ClH/c1-11-8-12(9-15)5-6-14(11)20(18,19)17-7-3-4-13(17)10-16-2;/h5-6,8,13,16H,3-4,7,10H2,1-2H3;1H.
What are the key properties of 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 329.85 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119990836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).