2,4,5-trichloro-N-(4-chlorophenyl)thiophene-3-sulfonamide

ID: ALA1172328

PubChem CID: 49798510

Max Phase: Preclinical

Molecular Formula: C10H5Cl4NO2S2

Molecular Weight: 377.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(Cl)cc1)c1c(Cl)sc(Cl)c1Cl

Standard InChI:  InChI=1S/C10H5Cl4NO2S2/c11-5-1-3-6(4-2-5)15-19(16,17)8-7(12)9(13)18-10(8)14/h1-4,15H

Standard InChI Key:  KQBXHFJXEKCENE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.3736   -5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3724   -6.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0872   -6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8037   -6.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8008   -5.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0854   -4.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137   -4.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297   -5.3576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9427   -4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -6.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9417   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9389   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7189   -6.8441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2038   -6.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7234   -5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0288   -6.1841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2698   -7.0703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6576   -6.6059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9809   -4.7318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  1  0
 11 12  2  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 12 17  1  0
  2 18  1  0
  8  9  2  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1172328

   2,4,5-trichloro-N-(4-chlorophenyl)thiophene-3-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.10

Molecular Weight (Monoisotopic): 374.8516

AlogP: 5.16

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.14

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.55

References

1. Caridha D, Kathcart AK, Jirage D, Waters NC..  (2010)  Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases.,  20  (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039]

Source

Source(1):

• Scientific Literature