6-(isopropylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2289530

PubChem CID: 13748746

Max Phase: Preclinical

Molecular Formula: C9H13NO5S2

Molecular Weight: 279.34

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  XOXVRTSPJOTLJL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   22.1137  -12.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9061  -12.9306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6958  -12.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0346  -11.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4473  -12.5179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.8557  -11.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6187  -11.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6176  -12.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256  -12.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0353  -12.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0324  -11.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3238  -11.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7436  -12.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1590  -12.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9089  -13.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2009  -14.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6163  -14.1587    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289530

   6-Isopropylsulfonyl-2-pyridyl 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: 4

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: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -0.97

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