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

ID: ALA4744629

PubChem CID: 16777240

Max Phase: Preclinical

Molecular Formula: C14H13F3N2O2S

Molecular Weight: 330.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C14H13F3N2O2S/c1-9-2-5-11(6-3-9)22(20,21)19-10-4-7-13(18)12(8-10)14(15,16)17/h2-8,19H,18H2,1H3

Standard InChI Key:  YWTBWBHMWBIXEQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   24.4992  -10.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0948   -9.4802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6858  -10.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5131   -9.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5120  -10.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2200  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9297  -10.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9268   -9.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2182   -9.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8053   -9.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3899   -9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3933   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6864   -7.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9778   -8.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9806   -9.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6881   -9.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6380  -10.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2198  -11.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5120  -11.9343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9274  -11.9347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2120  -12.3404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2694   -7.8473    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
M  END

Alternative Forms

1. Parent:

   

   ALA4744629

   N-[4-amino-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

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: 330.33

Molecular Weight (Monoisotopic): 330.0650

AlogP: 3.40

#Rotatable Bonds: 3

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: 8.44

CX Basic pKa: 2.35

CX LogP: 3.02

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.69

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