2,5-dichloro-N-(3,5-dichlorophenyl)thiophene-3-sulfonamide

ID: ALA1172132

PubChem CID: 49798509

Max Phase: Preclinical

Molecular Formula: C10H5Cl4NO2S2

Molecular Weight: 377.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)sc1Cl

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

Standard InChI Key:  XTUFVGROZQDUAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9111   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412   -5.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -4.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672   -4.8909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -5.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564   -6.3774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413   -5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -5.7174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -6.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -4.4876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -6.9652    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
  1 18  1  0
  8  9  2  0
  3 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1172132

   2,5-dichloro-N-(3,5-dichlorophenyl)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: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.50

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -2.10

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