2-(Cyclopropanesulfonamido)-5-fluoro-N-(2-(2,2,2-trifluoroethoxy)phenyl)benzamide

ID: ALA5171590

Chembl Id: CHEMBL5171590

PubChem CID: 168269329

Max Phase: Preclinical

Molecular Formula: C18H16F4N2O4S

Molecular Weight: 432.40

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1OCC(F)(F)F)c1cc(F)ccc1NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C18H16F4N2O4S/c19-11-5-8-14(24-29(26,27)12-6-7-12)13(9-11)17(25)23-15-3-1-2-4-16(15)28-10-18(20,21)22/h1-5,8-9,12,24H,6-7,10H2,(H,23,25)

Standard InChI Key:  YFNZQCVIJOAUPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171590

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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: 432.40

Molecular Weight (Monoisotopic): 432.0767

AlogP: 3.92

#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: 7.60

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -2.09

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