(E)-4-((1-(4-Acetylphenyl)-3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)benzonitrile

ID: ALA5172711

PubChem CID: 168270348

Max Phase: Preclinical

Molecular Formula: C18H12F3NO3S

Molecular Weight: 379.36

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(/C(=C\C(F)(F)F)S(=O)(=O)c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C18H12F3NO3S/c1-12(23)14-4-6-15(7-5-14)17(10-18(19,20)21)26(24,25)16-8-2-13(11-22)3-9-16/h2-10H,1H3/b17-10+

Standard InChI Key:  YURZQVXFWMBRNG-LICLKQGHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5172711

   ---

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: 379.36

Molecular Weight (Monoisotopic): 379.0490

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.90

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