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

C15H22ClN3O2S — CID 120999026

IUPAC2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-12-8-15(6-5-14(12)9-16)21(19,20)18-7-3-4-13(11-18)10-17-2;/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3;1H
InChIKeyQZZMLLWUVHPHDI-UHFFFAOYSA-N
MW343.88 g/mol
LogP1.91
Rot. Bonds4

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

2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 120999026) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID120999026
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-12-8-15(6-5-14(12)9-16)21(19,20)18-7-3-4-13(11-18)10-17-2;/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3;1H
InChIKeyQZZMLLWUVHPHDI-UHFFFAOYSA-N
XLogP1.91
TPSA73.20 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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998953
N-methyl-1-[1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119960899
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-[(3S)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124684745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 120999026) is 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is CNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(C)c2)C1.Cl.
What is the InChIKey of 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is QZZMLLWUVHPHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.ClH/c1-12-8-15(6-5-14(12)9-16)21(19,20)18-7-3-4-13(11-18)10-17-2;/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3;1H.
What are the key properties of 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 120999026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).