6-(sec-butylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289532

PubChem CID: 13748749

Max Phase: Preclinical

Molecular Formula: C10H15NO5S2

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)S(=O)(=O)c1cccc(OS(C)(=O)=O)n1

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

Standard InChI Key:  JJBILSJFTWQRAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   36.0018  -12.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7942  -12.8109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5839  -12.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9227  -11.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3354  -12.3982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.7438  -11.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5068  -11.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5057  -12.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2137  -12.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9234  -12.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9206  -11.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2119  -11.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6317  -12.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0472  -12.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7970  -13.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0890  -14.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5044  -14.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5038  -14.8562    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
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289532

   (6-Butan-2-ylsulfonylpyridin-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: 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: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.79

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