N-(2,6-difluorophenyl)-2-phenylmethanesulfonylaminoacetamide

ID: ALA4535542

PubChem CID: 71696137

Max Phase: Preclinical

Molecular Formula: C15H14F2N2O3S

Molecular Weight: 340.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)Cc1ccccc1)Nc1c(F)cccc1F

Standard InChI:  InChI=1S/C15H14F2N2O3S/c16-12-7-4-8-13(17)15(12)19-14(20)9-18-23(21,22)10-11-5-2-1-3-6-11/h1-8,18H,9-10H2,(H,19,20)

Standard InChI Key:  OQKFMNOGQRLOJK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.1178   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -2.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -2.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -0.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585   -3.4152    0.0000 F   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
 14 15  1  0
 13 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535542

   2-(benzylsulfonylamino)-N-(2,6-difluorophenyl)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: 340.35

Molecular Weight (Monoisotopic): 340.0693

AlogP: 2.02

#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: 8.69

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.87

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data