N-(4-amino-3-(trifluoromethyl)phenyl)-4-tert-butylbenzenesulfonamide

ID: ALA4799103

PubChem CID: 162674533

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O2S

Molecular Weight: 372.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C17H19F3N2O2S/c1-16(2,3)11-4-7-13(8-5-11)25(23,24)22-12-6-9-15(21)14(10-12)17(18,19)20/h4-10,22H,21H2,1-3H3

Standard InChI Key:  NHCNWQVFTNLDJV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   36.2825   -4.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8780   -4.0406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.4690   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2963   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2952   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0032   -5.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7129   -4.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7101   -4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0015   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5885   -3.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1731   -3.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1766   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4696   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7610   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7638   -3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4714   -4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4213   -5.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0030   -6.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2952   -6.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.7107   -6.4950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9953   -6.9007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0527   -2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3456   -2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0514   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3410   -1.9976    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
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4799103

   ---

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: 372.41

Molecular Weight (Monoisotopic): 372.1119

AlogP: 4.39

#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: 8.40

CX Basic pKa: 2.35

CX LogP: 4.05

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.62

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