N-(3-Bromophenyl)-2-(toluene-4-sulfonylamino)acetamide

ID: ALA4551885

PubChem CID: 89717837

Max Phase: Preclinical

Molecular Formula: C15H15BrN2O3S

Molecular Weight: 383.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C15H15BrN2O3S/c1-11-5-7-14(8-6-11)22(20,21)17-10-15(19)18-13-4-2-3-12(16)9-13/h2-9,17H,10H2,1H3,(H,18,19)

Standard InChI Key:  OUNSTZOJBOXBPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.4657  -15.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612  -14.4205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522  -15.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525  -14.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679  -14.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772  -14.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833  -14.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926  -14.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803  -13.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987  -14.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052  -14.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108  -13.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082  -13.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940  -12.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912  -13.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199  -14.4058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3507  -13.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429  -12.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390  -13.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474  -14.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558  -14.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279  -12.8113    0.0000 C   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
 12 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4551885

   N-(3-bromophenyl)-2-[(4-methylphenyl)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: 383.27

Molecular Weight (Monoisotopic): 381.9987

AlogP: 2.67

#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: 10.37

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -2.07

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data