6-(methylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289527

PubChem CID: 13748761

Max Phase: Preclinical

Molecular Formula: C7H9NO5S2

Molecular Weight: 251.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Oc1cccc(S(C)(=O)=O)n1

Standard InChI:  InChI=1S/C7H9NO5S2/c1-14(9,10)7-5-3-4-6(8-7)13-15(2,11)12/h3-5H,1-2H3

Standard InChI Key:  VFTUMJPKAGYWII-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.2972  -13.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283  -13.0916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197  -12.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567  -11.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694  -12.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779  -11.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409  -11.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397  -12.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478  -13.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574  -12.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546  -11.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460  -11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658  -13.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812  -13.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311  -13.9105    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289527

   (6-Methylsulfonylpyridin-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: 251.28

Molecular Weight (Monoisotopic): 250.9922

AlogP: -0.18

#Rotatable Bonds: 3

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: -0.11

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -0.87

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