3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride

C14H20ClN3O2S — CID 119984082

IUPAC3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(N)C(C)C1.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-10-3-4-12(8-15)7-14(10)20(18,19)17-6-5-13(16)11(2)9-17;/h3-4,7,11,13H,5-6,9,16H2,1-2H3;1H
InChIKeyASSWWMCVZLDJJY-UHFFFAOYSA-N
MW329.85 g/mol
LogP1.65
Rot. Bonds2

About 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride

3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride (PubChem CID 119984082) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
PubChem CID119984082
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC(N)C(C)C1.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-10-3-4-12(8-15)7-14(10)20(18,19)17-6-5-13(16)11(2)9-17;/h3-4,7,11,13H,5-6,9,16H2,1-2H3;1H
InChIKeyASSWWMCVZLDJJY-UHFFFAOYSA-N
XLogP1.65
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
1-(5-chloro-2-methylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868262
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
1-(3,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984112

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride?
The IUPAC name of 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride (CID 119984082) is 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride?
The canonical SMILES for 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(N)C(C)C1.Cl.
What is the InChIKey of 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride?
The InChIKey is ASSWWMCVZLDJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.ClH/c1-10-3-4-12(8-15)7-14(10)20(18,19)17-6-5-13(16)11(2)9-17;/h3-4,7,11,13H,5-6,9,16H2,1-2H3;1H.
What are the key properties of 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride?
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride has a molecular weight of 329.85 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 119984082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).