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

C15H19ClF3N3O2S — CID 120999573

IUPAC5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1.Cl
InChIInChI=1S/C15H18F3N3O2S.ClH/c1-10(20)14-4-2-3-7-21(14)24(22,23)12-5-6-13(15(16,17)18)11(8-12)9-19;/h5-6,8,10,14H,2-4,7,20H2,1H3;1H
InChIKeyTZQLDHOEWYFDJC-UHFFFAOYSA-N
MW397.85 g/mol
LogP2.89
Rot. Bonds3

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

5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 120999573) has the molecular formula C15H19ClF3N3O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID120999573
Molecular FormulaC15H19ClF3N3O2S
Molecular Weight397.85 g/mol
Exact Mass397.08
IUPAC Name5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1.Cl
InChIInChI=1S/C15H18F3N3O2S.ClH/c1-10(20)14-4-2-3-7-21(14)24(22,23)12-5-6-13(15(16,17)18)11(8-12)9-19;/h5-6,8,10,14H,2-4,7,20H2,1H3;1H
InChIKeyTZQLDHOEWYFDJC-UHFFFAOYSA-N
XLogP2.89
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 120999573) is 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is CC(N)C1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1.Cl.
What is the InChIKey of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is TZQLDHOEWYFDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S.ClH/c1-10(20)14-4-2-3-7-21(14)24(22,23)12-5-6-13(15(16,17)18)11(8-12)9-19;/h5-6,8,10,14H,2-4,7,20H2,1H3;1H.
What are the key properties of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 397.85 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 120999573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).