3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride

C15H22ClN3O2S — CID 119984846

IUPAC3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1CN.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-12-4-3-7-18(15(12)10-17)21(19,20)11-14-6-2-5-13(8-14)9-16;/h2,5-6,8,12,15H,3-4,7,10-11,17H2,1H3;1H
InChIKeyIPRHFPPLMNWCCT-UHFFFAOYSA-N
MW343.88 g/mol
LogP1.87
Rot. Bonds4

About 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride

3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride (PubChem CID 119984846) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
PubChem CID119984846
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1CN.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-12-4-3-7-18(15(12)10-17)21(19,20)11-14-6-2-5-13(8-14)9-16;/h2,5-6,8,12,15H,3-4,7,10-11,17H2,1H3;1H
InChIKeyIPRHFPPLMNWCCT-UHFFFAOYSA-N
XLogP1.87
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride 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-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride (CID 119984846) is 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride is CC1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1CN.Cl.
What is the InChIKey of 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The InChIKey is IPRHFPPLMNWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.ClH/c1-12-4-3-7-18(15(12)10-17)21(19,20)11-14-6-2-5-13(8-14)9-16;/h2,5-6,8,12,15H,3-4,7,10-11,17H2,1H3;1H.
What are the key properties of 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 119984846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).