SID51088950

ID: ALA1394699

Cas Number: 896021-04-8

PubChem CID: 16620543

Max Phase: Preclinical

Molecular Formula: C11H12BrNO3S

Molecular Weight: 318.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1

Standard InChI:  InChI=1S/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)

Standard InChI Key:  OQJFEVJVEZCBHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9167   -2.8352    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.0178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    1.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.6751    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  8  1  0
  2  9  1  0
  5 10  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1394699

   3-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide

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: 318.19

Molecular Weight (Monoisotopic): 316.9721

AlogP: 1.37

#Rotatable Bonds: 2

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.90

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays