4-nitrophenyl benzenesulfonate

ID: ALA4854613

Cas Number: 3313-84-6

PubChem CID: 347803

Max Phase: Preclinical

Molecular Formula: C12H9NO5S

Molecular Weight: 279.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C12H9NO5S/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H

Standard InChI Key:  KAHNIMUVMKNJPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.5125   -9.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1081   -8.6548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991   -9.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -8.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864   -9.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   -9.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932   -8.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846   -8.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3994   -8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   -8.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5225   -8.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2282   -8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   -7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113   -7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8085   -7.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -9.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8610   -9.4893    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
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 17 19  1  0
  5 17  1  0
M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4854613

   p-Nitrophenyl benzenesulfonate

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: 279.27

Molecular Weight (Monoisotopic): 279.0201

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 86.51

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -1.19

References

1. Parsons WH, Rutland NT, Crainic JA, Cardozo JM, Chow AS, Andrews CL, Sheehan BK..  (2021)  Development of succinimide-based inhibitors for the mitochondrial rhomboid protease PARL.,  49  [PMID:34311087] [10.1016/j.bmcl.2021.128290]

Source

Source(1):

• Scientific Literature