2-(Ethylsulfonamido)-5-methyl-N-(2-(2,2,2-trifluoroethoxy)phenyl)benzamide

ID: ALA5189843

Chembl Id: CHEMBL5189843

PubChem CID: 168282922

Max Phase: Preclinical

Molecular Formula: C18H19F3N2O4S

Molecular Weight: 416.42

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(C)cc1C(=O)Nc1ccccc1OCC(F)(F)F

Standard InChI:  InChI=1S/C18H19F3N2O4S/c1-3-28(25,26)23-14-9-8-12(2)10-13(14)17(24)22-15-6-4-5-7-16(15)27-11-18(19,20)21/h4-10,23H,3,11H2,1-2H3,(H,22,24)

Standard InChI Key:  QSMFUPUBLYCUPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189843

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.42

Molecular Weight (Monoisotopic): 416.1018

AlogP: 3.95

#Rotatable Bonds: 7

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: 7.96

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -2.15

References

1. Sharma S, Peng Q, Vadukoot AK, Aretz CD, Jensen AA, Wallick AI, Dong X, Hopkins CR..  (2022)  Synthesis and Biological Characterization of a Series of 2-Sulfonamidebenzamides as Allosteric Modulators of MrgX1.,  13  (5.0): [PMID:35586421] [10.1021/acsmedchemlett.2c00100]

Source

Source(1):

• Scientific Literature