6-(pentylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289534

PubChem CID: 13748754

Max Phase: Preclinical

Molecular Formula: C11H17NO5S2

Molecular Weight: 307.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H17NO5S2/c1-3-4-5-9-19(15,16)11-8-6-7-10(12-11)17-18(2,13)14/h6-8H,3-5,9H2,1-2H3

Standard InChI Key:  JAAKHLPUQKOBBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.2472  -16.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0396  -16.5172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8293  -15.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1681  -15.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808  -16.1044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9892  -15.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522  -15.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511  -16.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4591  -16.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1688  -16.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1659  -15.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4573  -14.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8771  -16.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2925  -16.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424  -17.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3344  -17.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6270  -17.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189  -17.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2116  -17.3339    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
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289534

   (6-Pentylsulfonylpyridin-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: 307.39

Molecular Weight (Monoisotopic): 307.0548

AlogP: 1.38

#Rotatable Bonds: 7

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: 1.81

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.56

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