N-(4-amino-3-(trifluoromethyl)phenyl)-4-ethylbenzenesulfonamide

ID: ALA4743951

PubChem CID: 156635004

Max Phase: Preclinical

Molecular Formula: C15H15F3N2O2S

Molecular Weight: 344.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C15H15F3N2O2S/c1-2-10-3-6-12(7-4-10)23(21,22)20-11-5-8-14(19)13(9-11)15(16,17)18/h3-9,20H,2,19H2,1H3

Standard InChI Key:  UQDWJMZFFRYYMX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   24.5281  -15.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1237  -14.8663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7147  -15.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5420  -14.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5409  -15.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2489  -16.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586  -15.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9557  -14.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2471  -14.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8342  -14.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4188  -14.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4222  -13.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152  -13.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0067  -13.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0095  -14.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7170  -14.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6669  -16.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487  -16.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5409  -17.3204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9563  -17.3207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2409  -17.7264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2983  -13.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5912  -13.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743951

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.36

Molecular Weight (Monoisotopic): 344.0806

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.42

CX Basic pKa: 2.35

CX LogP: 3.47

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.63

References

1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X.  (2020)  Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists.,  30  (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650]

Source

Source(1):

• Scientific Literature