N-(5-methyl-2-(4-methylphenylsulfonamido)phenyl)-3-(trifluoromethyl)benzenesulfonamide

ID: ALA4162127

Chembl Id: CHEMBL4162127

PubChem CID: 2796857

Max Phase: Preclinical

Molecular Formula: C21H19F3N2O4S2

Molecular Weight: 484.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C21H19F3N2O4S2/c1-14-6-9-17(10-7-14)31(27,28)25-19-11-8-15(2)12-20(19)26-32(29,30)18-5-3-4-16(13-18)21(22,23)24/h3-13,25-26H,1-2H3

Standard InChI Key:  NSTUWDWGGWTMOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162127

   N-[5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-(trifluoromethyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.52

Molecular Weight (Monoisotopic): 484.0738

AlogP: 4.92

#Rotatable Bonds: 6

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.61

References

1. Lorenz DA, Kaur T, Kerk SA, Gallagher EE, Sandoval J, Garner AL..  (2018)  Expansion of cat-ELCCA for the Discovery of Small Molecule Inhibitors of the Pre-let-7-Lin28 RNA-Protein Interaction.,  9  (6): [PMID:29937975] [10.1021/acsmedchemlett.8b00126]

Source

Source(1):

• Scientific Literature