(E)-1-(4-((4(4-Bromophenyl)sulfonyl)-3,3,3-trifluoroprop-1-en-1-yl)phenyl)ethan-1-one

ID: ALA5186787

PubChem CID: 168283890

Max Phase: Preclinical

Molecular Formula: C17H12BrF3O3S

Molecular Weight: 433.25

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H12BrF3O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3/b16-10+

Standard InChI Key:  GYFHYQFMTSSTBM-MHWRWJLKSA-N

Molfile:  

 
     RDKit          2D

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   -2.8552    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7147    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -2.2684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -1.4433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
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  9 10  1  0
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 14 16  2  0
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 19 20  2  0
 20 21  1  0
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 17 22  1  0
 20 23  1  0
 24  7  2  0
 25 24  1  0
 25  4  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186787

   ---

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: 433.25

Molecular Weight (Monoisotopic): 431.9643

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.66

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