5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

C15H19ClF3N3O2S — CID 120998953

IUPAC5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1.Cl
InChIInChI=1S/C15H18F3N3O2S.ClH/c1-20-9-11-3-2-6-21(10-11)24(22,23)13-4-5-14(15(16,17)18)12(7-13)8-19;/h4-5,7,11,20H,2-3,6,9-10H2,1H3;1H
InChIKeyAEILNUQXKUKZDZ-UHFFFAOYSA-N
MW397.85 g/mol
LogP2.62
Rot. Bonds4

About 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 120998953) has the molecular formula C15H19ClF3N3O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID120998953
Molecular FormulaC15H19ClF3N3O2S
Molecular Weight397.85 g/mol
Exact Mass397.08
IUPAC Name5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1.Cl
InChIInChI=1S/C15H18F3N3O2S.ClH/c1-20-9-11-3-2-6-21(10-11)24(22,23)13-4-5-14(15(16,17)18)12(7-13)8-19;/h4-5,7,11,20H,2-3,6,9-10H2,1H3;1H
InChIKeyAEILNUQXKUKZDZ-UHFFFAOYSA-N
XLogP2.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)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

5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998766
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
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-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-[(3S)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124684745
1-[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961100
1-[1-(3-iodophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961461
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 120998953) is 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is CNCC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1.Cl.
What is the InChIKey of 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is AEILNUQXKUKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S.ClH/c1-20-9-11-3-2-6-21(10-11)24(22,23)13-4-5-14(15(16,17)18)12(7-13)8-19;/h4-5,7,11,20H,2-3,6,9-10H2,1H3;1H.
What are the key properties of 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 397.85 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 120998953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).