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

ID: ALA2289533

PubChem CID: 76331183

Max Phase: Preclinical

Molecular Formula: C10H15NO5S2

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  KYWMENVFXUVHNB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.9337  -16.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262  -16.5254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158  -15.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546  -15.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2673  -16.1127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6757  -15.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388  -15.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376  -16.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457  -16.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553  -16.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525  -15.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439  -14.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637  -16.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791  -16.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289  -17.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209  -17.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363  -17.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7220  -18.1598    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
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289533

   (6-Tert-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: 3

Polar Surface Area: 90.40

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

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