4-(2,5-dichlorophenylsulfonyloxyimino)cyclohexa-2,5-dienone

ID: ALA4795092

PubChem CID: 2456154

Max Phase: Preclinical

Molecular Formula: C12H7Cl2NO4S

Molecular Weight: 332.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC(=NOS(=O)(=O)c2cc(Cl)ccc2Cl)C=C1

Standard InChI:  InChI=1S/C12H7Cl2NO4S/c13-8-1-6-11(14)12(7-8)20(17,18)19-15-9-2-4-10(16)5-3-9/h1-7H

Standard InChI Key:  NJGLCKXKWGMBDE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   28.2583   -5.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8502   -6.2348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.6747   -6.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7081   -4.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7069   -5.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4214   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1375   -5.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1346   -4.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4196   -4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4171   -3.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.4212   -7.0621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.8536   -7.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5684   -7.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5697   -8.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8563   -8.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8556   -9.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5685   -9.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2839   -9.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2862   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5667  -10.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
  7  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 19  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795092

   [(4-Oxocyclohexa-2,5-dien-1-ylidene)amino] 2,5-dichlorobenzenesulfonate

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: 332.16

Molecular Weight (Monoisotopic): 330.9473

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.88

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature