6-(propylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289529

PubChem CID: 13748728

Max Phase: Preclinical

Molecular Formula: C9H13NO5S2

Molecular Weight: 279.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H13NO5S2/c1-3-7-17(13,14)9-6-4-5-8(10-9)15-16(2,11)12/h4-6H,3,7H2,1-2H3

Standard InChI Key:  SKJBVYNTTDOKEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   16.0384  -13.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6339  -13.0214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2250  -13.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7624  -11.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1751  -12.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5835  -11.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3465  -11.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3454  -12.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0534  -13.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7631  -12.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7603  -11.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0516  -11.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4714  -13.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8869  -13.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300  -12.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219  -13.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5146  -12.6129    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289529

   (6-Propylsulfonylpyridin-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: 279.34

Molecular Weight (Monoisotopic): 279.0235

AlogP: 0.60

#Rotatable Bonds: 5

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: 0.92

CX LogD: 0.92

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.16

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