2[[2-(4-hydroxyanilino)-2-oxo-ethyl]sulfamoy]-N-[(4-nitrophenyl)methylbenzamide

ID: ALA4759895

PubChem CID: 146660777

Max Phase: Preclinical

Molecular Formula: C22H20N4O7S

Molecular Weight: 484.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C22H20N4O7S/c27-18-11-7-16(8-12-18)25-21(28)14-24-34(32,33)20-4-2-1-3-19(20)22(29)23-13-15-5-9-17(10-6-15)26(30)31/h1-12,24,27H,13-14H2,(H,23,29)(H,25,28)

Standard InChI Key:  LFWZZQPSOXKGTL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  3  2  2  0
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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4759895

   ---

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: 484.49

Molecular Weight (Monoisotopic): 484.1053

AlogP: 2.15

#Rotatable Bonds: 9

Polar Surface Area: 167.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.13

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -1.72

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