SID47201321

ID: ALA1720866

PubChem CID: 766689

Max Phase: Preclinical

Molecular Formula: C13H13BrN2O2S

Molecular Weight: 341.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1

Standard InChI:  InChI=1S/C13H13BrN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)

Standard InChI Key:  PXYOZAXZSSTFMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3833   -1.1622    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -4.8747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -5.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -4.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  2  7  1  0
  5  8  1  0
  6  8  1  0
  6 16  2  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  9 13  1  0
 10 14  2  0
 11 17  1  0
 12 13  2  0
 12 14  1  0
 12 18  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1720866

   N-(5-Bromo-pyridin-2-yl)-4-ethyl-benzenesulfonamide

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: 341.23

Molecular Weight (Monoisotopic): 339.9881

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.11

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays