((3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)benzene

ID: ALA5282165

Max Phase: Preclinical

Molecular Formula: C9H7F3O2S

Molecular Weight: 236.21

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H7F3O2S/c10-9(11,12)6-7-15(13,14)8-4-2-1-3-5-8/h1-7H/b7-6-

Standard InChI Key:  MXCAYGIFNXCLMK-SREVYHEPSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.7160   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    1.2372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.2372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    1.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  7 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282165

   ---

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: 236.21

Molecular Weight (Monoisotopic): 236.0119

AlogP: 2.54

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -0.61

References

1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V..  (2021)  Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents.,  64  (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386]

Source

Source(1):

• Scientific Literature