N-(3-Bromophenyl)-2-(4-methoxybenzenesulfonylamino)acetamide

ID: ALA4540940

PubChem CID: 24643354

Max Phase: Preclinical

Molecular Formula: C15H15BrN2O4S

Molecular Weight: 399.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C15H15BrN2O4S/c1-22-13-5-7-14(8-6-13)23(20,21)17-10-15(19)18-12-4-2-3-11(16)9-12/h2-9,17H,10H2,1H3,(H,18,19)

Standard InChI Key:  HMBGIRBXNSUFKO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8371  -21.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326  -20.7311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237  -21.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240  -20.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394  -20.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486  -20.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548  -20.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640  -20.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517  -19.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766  -20.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823  -20.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796  -19.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654  -19.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627  -19.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222  -19.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143  -19.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104  -19.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188  -20.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272  -20.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993  -19.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925  -18.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0913  -20.7163    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
 21 22  1  0
 12 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540940

   N-(3-bromophenyl)-2-[(4-methoxyphenyl)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: 399.27

Molecular Weight (Monoisotopic): 397.9936

AlogP: 2.37

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.87

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data