SID121283577

ID: ALA3182202

Cas Number: 2394-04-9

PubChem CID: 340220

Max Phase: Preclinical

Molecular Formula: C13H10Br2O4S2

Molecular Weight: 454.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(CS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C13H10Br2O4S2/c14-10-1-5-12(6-2-10)20(16,17)9-21(18,19)13-7-3-11(15)4-8-13/h1-8H,9H2

Standard InChI Key:  GNLWRDUYIDEDLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    9.4525    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.7516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    3.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    2.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    7.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    8.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 21  1  0
  3  5  2  0
  3  6  2  0
  3  9  1  0
  3 10  1  0
  4  7  2  0
  4  8  2  0
  4  9  1  0
  4 11  1  0
 10 12  2  0
 10 14  1  0
 11 13  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3182202

   1-Bromo-4-[(4-bromophenyl)sulfonylmethylsulfonyl]benzene

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: 454.16

Molecular Weight (Monoisotopic): 451.8387

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 68.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays