6-(butylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289531

PubChem CID: 13748752

Max Phase: Preclinical

Molecular Formula: C10H15NO5S2

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H15NO5S2/c1-3-4-8-18(14,15)10-7-5-6-9(11-10)16-17(2,12)13/h5-7H,3-4,8H2,1-2H3

Standard InChI Key:  NCPFODBTCLSUNT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   28.6719  -13.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4643  -13.5167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2539  -12.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5927  -12.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0054  -13.1040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4139  -12.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1769  -12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1757  -13.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8838  -13.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5934  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5906  -12.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8820  -11.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3018  -13.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7172  -13.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4671  -14.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7590  -14.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0516  -14.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3436  -14.7425    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289531

   (6-Butylsulfonylpyridin-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: 293.37

Molecular Weight (Monoisotopic): 293.0392

AlogP: 0.99

#Rotatable Bonds: 6

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: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.08

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