2,5-Dichloro-N-ethyl-N-(4-methylpyridin-3-yl)-benzenesulfonamide

ID: ALA4871626

PubChem CID: 164622022

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N2O2S

Molecular Weight: 345.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(c1cnccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C14H14Cl2N2O2S/c1-3-18(13-9-17-7-6-10(13)2)21(19,20)14-8-11(15)4-5-12(14)16/h4-9H,3H2,1-2H3

Standard InChI Key:  KNDUKTOFYLLBKA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.0899   -8.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026   -9.5298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9110   -8.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -9.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893  -11.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816  -10.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -9.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134   -9.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6275   -9.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -8.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6275   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3366   -8.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3366   -9.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134  -10.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184  -11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -9.5321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5055  -11.1663    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
  2 10  1  0
  4  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 13 17  1  0
 10 12  1  0
 18 19  1  0
 10 18  1  0
  8 20  1  0
  5 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871626

   ---

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: 345.25

Molecular Weight (Monoisotopic): 344.0153

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.75

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -1.99

References

1. White K, Esparza M, Liang J, Bhat P, Naidoo J, McGovern BL, Williams MAP, Alabi BR, Shay J, Niederstrasser H, Posner B, García-Sastre A, Ready J, Fontoura BMA..  (2021)  Aryl Sulfonamide Inhibits Entry and Replication of Diverse Influenza Viruses via the Hemagglutinin Protein.,  64  (15.0): [PMID:34260245] [10.1021/acs.jmedchem.1c00304]

Source

Source(1):

• Scientific Literature