(E)-2-(3,3,3-Trifluoro-1-(phenylsulfonyl)prop-1-en-1-yl)pyridine

ID: ALA5207285

PubChem CID: 168295898

Max Phase: Preclinical

Molecular Formula: C14H10F3NO2S

Molecular Weight: 313.30

Names and Identifiers

Canonical SMILES:  O=S(=O)(/C(=C/C(F)(F)F)c1ccccn1)c1ccccc1

Standard InChI:  InChI=1S/C14H10F3NO2S/c15-14(16,17)10-13(12-8-4-5-9-18-12)21(19,20)11-6-2-1-3-7-11/h1-10H/b13-10+

Standard InChI Key:  CZMYPZQXBYFKGY-JLHYYAGUSA-N

Molfile:  

 
     RDKit          2D

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   -1.7863   -1.4433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  0
  6  5  2  0
  7  6  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 11 10  2  0
 12 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 19 18  1  0
 20 19  2  0
 20 21  1  0
 21 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5207285

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.30

Molecular Weight (Monoisotopic): 313.0384

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.13

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.02

References

1. Zhang J, Wang X, Chen Q, Liu J, Zhou W, Wu J..  (2022)  (E)-β-Trifluoromethyl vinylsulfones as antitumor agents: Synthesis and biological evaluations.,  232  [PMID:35189568] [10.1016/j.ejmech.2022.114197]

Source

Source(1):

• Scientific Literature