N-(2,4-dichlorophenyl)-4-(N-phenylsulfamoyl)benzamide

ID: ALA4868325

PubChem CID: 26589946

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N2O3S

Molecular Weight: 421.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C19H14Cl2N2O3S/c20-14-8-11-18(17(21)12-14)22-19(24)13-6-9-16(10-7-13)27(25,26)23-15-4-2-1-3-5-15/h1-12,23H,(H,22,24)

Standard InChI Key:  AIDYDTRJNXIKIL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.9348   -9.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5262   -8.6624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1131   -9.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856   -8.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -8.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8139   -8.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8139   -7.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856   -7.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435   -8.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586   -8.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540   -9.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6683   -9.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3837   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804   -8.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6655   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710   -7.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -7.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -6.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -7.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -8.2550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -5.7787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  6  2  1  0
  2 10  1  0
 10 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
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868325

   N-(2,4-dichlorophenyl)-4-(phenylsulfamoyl)benzamide

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: 421.31

Molecular Weight (Monoisotopic): 420.0102

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.59

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.95

References

1. Pillaiyar T, Rosato F, Wozniak M, Blavier J, Charles M, Laschet C, Kronenberger T, Müller CE, Hanson J..  (2021)  Structure-activity relationships of agonists for the orphan G protein-coupled receptor GPR27.,  225  [PMID:34454125] [10.1016/j.ejmech.2021.113777]

Source

Source(1):

• Scientific Literature