N-(4-Benzyloxyphenyl)-2-(toluene-4-sulfonylamino)acetamide

ID: ALA4436814

PubChem CID: 117719069

Max Phase: Preclinical

Molecular Formula: C22H22N2O4S

Molecular Weight: 410.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C22H22N2O4S/c1-17-7-13-21(14-8-17)29(26,27)23-15-22(25)24-19-9-11-20(12-10-19)28-16-18-5-3-2-4-6-18/h2-14,23H,15-16H2,1H3,(H,24,25)

Standard InChI Key:  RIBGZQOQQXQJJA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.7452  -15.7908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3362  -16.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0365  -15.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4519  -15.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1612  -15.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8674  -15.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5766  -15.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8643  -14.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2828  -15.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9780  -14.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2752  -14.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0347  -14.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3269  -14.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6230  -14.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3398  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9119  -14.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3978  -14.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1076  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1118  -15.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4028  -15.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4066  -16.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1169  -16.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8248  -16.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8175  -15.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 22  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4436814

   2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)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: 410.50

Molecular Weight (Monoisotopic): 410.1300

AlogP: 3.49

#Rotatable Bonds: 8

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: 10.37

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.60

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data