N-(2-Bromophenyl)-2-(4-chlorobenzenesulfonylamino)acetamide

ID: ALA4464009

PubChem CID: 89717841

Max Phase: Preclinical

Molecular Formula: C14H12BrClN2O3S

Molecular Weight: 403.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br

Standard InChI:  InChI=1S/C14H12BrClN2O3S/c15-12-3-1-2-4-13(12)18-14(19)9-17-22(20,21)11-7-5-10(16)6-8-11/h1-8,17H,9H2,(H,18,19)

Standard InChI Key:  HZTXSZHMBQISBC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   16.7607  -21.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562  -21.0943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472  -21.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475  -20.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629  -20.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7722  -21.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4783  -20.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1876  -21.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753  -19.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8938  -20.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002  -21.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3058  -20.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3032  -19.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5890  -19.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8862  -19.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6457  -19.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379  -19.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340  -19.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2424  -20.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9508  -21.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5229  -19.4851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6014  -21.9010    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 18 21  1  0
 11 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464009

   N-(2-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]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: 403.69

Molecular Weight (Monoisotopic): 401.9441

AlogP: 3.02

#Rotatable Bonds: 5

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: 9.60

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -2.13

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data