N-(4-amino-3-(trifluoromethyl)phenyl)-4-(trifluoromethoxy)benzenesulfonamide

ID: ALA4741544

PubChem CID: 156635006

Max Phase: Preclinical

Molecular Formula: C14H10F6N2O3S

Molecular Weight: 400.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C14H10F6N2O3S/c15-13(16,17)11-7-8(1-6-12(11)21)22-26(23,24)10-4-2-9(3-5-10)25-14(18,19)20/h1-7,22H,21H2

Standard InChI Key:  OVSKTYBCPRYLSH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.9231   -4.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5187   -3.9456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1097   -4.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9370   -3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9359   -4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6439   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3536   -4.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3507   -3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6421   -3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2292   -3.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8138   -3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8172   -2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1102   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4045   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1120   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0619   -5.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6437   -5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9359   -6.3997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3513   -6.4001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6359   -6.8058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6933   -2.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9862   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2779   -2.3149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9875   -3.5396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2759   -3.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 14 15  1  0
 15 16  2  0
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  7 17  1  0
  6 18  1  0
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 14 22  1  0
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 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741544

   ---

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: 400.30

Molecular Weight (Monoisotopic): 400.0316

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 81.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: 2.30

CX LogP: 3.94

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.52

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