6-(ethylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289528

PubChem CID: 76313084

Max Phase: Preclinical

Molecular Formula: C8H11NO5S2

Molecular Weight: 265.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1cccc(OS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C8H11NO5S2/c1-3-16(12,13)8-6-4-5-7(9-8)14-15(2,10)11/h4-6H,3H2,1-2H3

Standard InChI Key:  LJHRSUFJWXXDGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.7138  -14.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093  -13.3021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004  -14.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4378  -12.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505  -12.8893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589  -12.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219  -12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208  -12.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288  -13.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385  -12.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356  -12.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270  -11.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468  -13.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5622  -13.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054  -12.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973  -13.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8  2  1  0
 10 13  1  0
 13  5  1  0
  5 14  1  0
  2 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289528

   (6-Ethylsulfonylpyridin-2-yl) methanesulfonate

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: 265.31

Molecular Weight (Monoisotopic): 265.0079

AlogP: 0.21

#Rotatable Bonds: 4

Polar Surface Area: 90.40

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -1.25

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1990)  Relationships between Insecticidal Activity of 6-Alkylthio-2-pyridyl Methanesulfonates and Acetylcholinesterase Inhibition of their Sulfone Derivatives against Nephotettix cincticeps,  15  (1): [10.1584/jpestics.15.63]

Source

Source(1):

• Scientific Literature