N-(3-bromophenyl)-2-phenylmethanesulfonylaminoacetamide

ID: ALA4542338

PubChem CID: 32442164

Max Phase: Preclinical

Molecular Formula: C15H15BrN2O3S

Molecular Weight: 383.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)Cc1ccccc1)Nc1cccc(Br)c1

Standard InChI:  InChI=1S/C15H15BrN2O3S/c16-13-7-4-8-14(9-13)18-15(19)10-17-22(20,21)11-12-5-2-1-3-6-12/h1-9,17H,10-11H2,(H,18,19)

Standard InChI Key:  HEUZAFXSCKUENO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   41.0659   -9.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6615   -8.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.2525   -9.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8329   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8317   -9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5398  -10.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2494   -9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2466   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5380   -8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9528   -8.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3682   -8.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0774   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7836   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4928   -8.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7805   -7.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1990   -8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9054   -8.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6111   -8.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6085   -7.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8942   -7.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1915   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3201   -8.9372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4542338

   2-(benzylsulfonylamino)-N-(3-bromophenyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.27

Molecular Weight (Monoisotopic): 381.9987

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.97

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data