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

ID: ALA5199642

Chembl Id: CHEMBL5199642

PubChem CID: 168291473

Max Phase: Preclinical

Molecular Formula: C19H20N2O5S

Molecular Weight: 388.45

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cccc(NC(=O)c3ccccc3NS(=O)(=O)C3CC3)c2O1

Standard InChI:  InChI=1S/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)

Standard InChI Key:  FNKNKQQTSOPJCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199642

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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: 388.45

Molecular Weight (Monoisotopic): 388.1093

AlogP: 3.35

#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: 2.31

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.02

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