2-[[2-(4-hydroxyanilino)-2-oxo-ethyl]sutfamoyli-N-[(4-methoxyphenyl)methylbenzamide

ID: ALA4777494

PubChem CID: 146662745

Max Phase: Preclinical

Molecular Formula: C23H23N3O6S

Molecular Weight: 469.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2ccccc2S(=O)(=O)NCC(=O)Nc2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C23H23N3O6S/c1-32-19-12-6-16(7-13-19)14-24-23(29)20-4-2-3-5-21(20)33(30,31)25-15-22(28)26-17-8-10-18(27)11-9-17/h2-13,25,27H,14-15H2,1H3,(H,24,29)(H,26,28)

Standard InChI Key:  RQODJQXNCVFKBJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.2870   -6.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4623   -6.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5988   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8834   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4530   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494   -2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
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 31 26  1  0
 29 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777494

   ---

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: 469.52

Molecular Weight (Monoisotopic): 469.1308

AlogP: 2.25

#Rotatable Bonds: 9

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.47

References

1. Bazan HA,Bhattacharjee S,Burgos C,Recio J,Abet V,Pahng AR,Jun B,Heap J,Ledet AJ,Gordon WC,Edwards S,Paul D,Alvarez-Builla J,Bazan NG.  (2020)  A novel pipeline of 2-(benzenesulfonamide)-N-(4-hydroxyphenyl) acetamide analgesics that lack hepatotoxicity and retain antipyresis.,  202  [PMID:32629335] [10.1016/j.ejmech.2020.112600]

Source

Source(1):

• Scientific Literature