(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid

C16H17F3N2O4S — CID 160717976

IUPAC(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid
SMILESN#C/C=C/c1ccc(S(=O)(=O)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2S.C2HF3O2/c15-9-1-2-12-3-5-13(6-4-12)19(17,18)14-7-10-16-11-8-14;3-2(4,5)1(6)7/h1-6,14,16H,7-8,10-11H2;(H,6,7)/b2-1+;
InChIKeyAPIAUDJACVKFGK-TYYBGVCCSA-N
MW390.38 g/mol
LogP2.38
Rot. Bonds3

About (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid

(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid (PubChem CID 160717976) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid
PubChem CID160717976
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Name(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid
SMILESN#C/C=C/c1ccc(S(=O)(=O)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2S.C2HF3O2/c15-9-1-2-12-3-5-13(6-4-12)19(17,18)14-7-10-16-11-8-14;3-2(4,5)1(6)7/h1-6,14,16H,7-8,10-11H2;(H,6,7)/b2-1+;
InChIKeyAPIAUDJACVKFGK-TYYBGVCCSA-N
XLogP2.38
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride
CID 18538963
4-[4-(Trifluoromethyl)phenyl]sulfonylpiperidine
CID 18538964
Methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
CID 18723295
3-[4-(Trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride
CID 20217787
3-[4-(Trifluoromethyl)phenyl]sulfonylpiperidine
CID 20217788
4-methyl-N-piperidin-3-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 21942127
4-[2-(4-Fluorophenyl)sulfonylethyl]piperidine;2,2,2-trifluoroacetic acid
CID 69558258
4-[2-(4-Fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
CID 70157054
4-ethyl-N-(4-piperidyl)benzenesulfonamide 2,2,2-trifluoroacetic acid
CID 86718050
4-(((2-(Difluoromethyl)phenyl)sulfonyl)difluoromethyl)piperidine trifluoroacetic acid salt
CID 122424210
4-[1-Fluoro-2-[4-(trifluoromethyl)phenyl]sulfonylethyl]piperidine
CID 122424270
[4-[4-(3-Amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate
CID 139989140

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid (CID 160717976) is (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid is N#C/C=C/c1ccc(S(=O)(=O)C2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is APIAUDJACVKFGK-TYYBGVCCSA-N. The full InChI is InChI=1S/C14H16N2O2S.C2HF3O2/c15-9-1-2-12-3-5-13(6-4-12)19(17,18)14-7-10-16-11-8-14;3-2(4,5)1(6)7/h1-6,14,16H,7-8,10-11H2;(H,6,7)/b2-1+;.
What are the key properties of (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid?
(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 390.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160717976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).