6-(pentan-2-ylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289536

PubChem CID: 76309373

Max Phase: Preclinical

Molecular Formula: C11H17NO5S2

Molecular Weight: 307.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H17NO5S2/c1-4-6-9(2)19(15,16)11-8-5-7-10(12-11)17-18(3,13)14/h5,7-9H,4,6H2,1-3H3

Standard InChI Key:  POVAEYAOZFRQCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3142  -28.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314  -28.0239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228  -27.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598  -26.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -27.6112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809  -26.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439  -26.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428  -27.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508  -28.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605  -27.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577  -26.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491  -26.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689  -28.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843  -28.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341  -28.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261  -29.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415  -29.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187  -28.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107  -29.2497    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
 16 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289536

   (6-Pentan-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: 307.39

Molecular Weight (Monoisotopic): 307.0548

AlogP: 1.38

#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: 1.93

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.70

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