2-(Cyclopropanesulfonamido)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide

ID: ALA5189972

Chembl Id: CHEMBL5189972

PubChem CID: 168283590

Max Phase: Preclinical

Molecular Formula: C17H14F2N2O5S

Molecular Weight: 396.37

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc2c1OC(F)(F)O2)c1ccccc1NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C17H14F2N2O5S/c18-17(19)25-14-7-3-6-13(15(14)26-17)20-16(22)11-4-1-2-5-12(11)21-27(23,24)10-8-9-10/h1-7,10,21H,8-9H2,(H,20,22)

Standard InChI Key:  UEJFJUPRZZIGRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189972

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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: 396.37

Molecular Weight (Monoisotopic): 396.0591

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.60

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.32

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