4-(N-(2-Formylphenyl)sulfamoyl)phenyl 2-methylpropane-2-sulfinate

ID: ALA3398163

PubChem CID: 118727258

Max Phase: Preclinical

Molecular Formula: C17H20N2O4S2

Molecular Weight: 380.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)[S+]([O-])Nc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1

Standard InChI:  InChI=1S/C17H20N2O4S2/c1-17(2,3)24(21)18-14-8-10-15(11-9-14)25(22,23)19-16-7-5-4-6-13(16)12-20/h4-12,18-19H,1-3H3

Standard InChI Key:  SAEKEXFKKPKBGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.0763    8.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    7.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    8.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    9.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1134    8.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    6.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.0039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5031    0.0000 N   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
    1.2990   -0.7500    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
    2.5973   -1.5031    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   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
  1  2  1  0
  3  2  1  0
  2  4  1  0
  1  5  1  0
  6  1  1  0
  1  7  1  0
  8  4  1  0
  9  8  2  0
  8 10  1  0
 11  9  1  0
 10 12  2  0
 13 11  2  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 14  2  0
 14 17  1  0
 18 17  1  0
 19 18  2  0
 18 20  1  0
 21 19  1  0
 19 22  1  0
 20 23  2  0
 21 24  2  0
 25 22  2  0
 23 25  1  0
M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3398163

   ---

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: 380.49

Molecular Weight (Monoisotopic): 380.0864

AlogP: 3.17

#Rotatable Bonds: 6

Polar Surface Area: 98.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.75

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.99

References

1. Hwang TL, Wang WH, Wang TY, Yu HP, Hsieh PW..  (2015)  Synthesis and pharmacological characterization of 2-aminobenzaldehyde oxime analogs as dual inhibitors of neutrophil elastase and proteinase 3.,  23  (5): [PMID:25650311] [10.1016/j.bmc.2014.12.056]

Source

Source(1):

• Scientific Literature