4-(isobutylsulfonyl)pyridin-2-yl methanesulfonate

ID: ALA2286261

PubChem CID: 14072538

Max Phase: Preclinical

Molecular Formula: C10H15NO5S2

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CS(=O)(=O)c1ccnc(OS(C)(=O)=O)c1

Standard InChI:  InChI=1S/C10H15NO5S2/c1-8(2)7-18(14,15)9-4-5-11-10(6-9)16-17(3,12)13/h4-6,8H,7H2,1-3H3

Standard InChI Key:  IZHJHCQWQFERPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   33.2723  -13.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -13.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9792  -14.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6889  -13.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6860  -13.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9774  -12.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3972  -14.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1043  -13.8588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.8126  -14.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6881  -13.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5053  -13.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5631  -14.2696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.8557  -13.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1477  -14.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4403  -13.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1471  -15.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3451  -15.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9642  -14.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  2  0
 12 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286261

   4-(ISOBUTYLSULFONYL)PYRIDIN-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: 0.85

#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: 0.69

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.18

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

Source

Source(1):

• Scientific Literature