3,5-bis(trifluoromethyl)-N-(2-(4-(trifluoromethyl)benzylamino)ethyl)benzenesulfonamide

ID: ALA5187842

Chembl Id: CHEMBL5187842

PubChem CID: 168282765

Max Phase: Preclinical

Molecular Formula: C18H15F9N2O2S

Molecular Weight: 494.38

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNCc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H15F9N2O2S/c19-16(20,21)12-3-1-11(2-4-12)10-28-5-6-29-32(30,31)15-8-13(17(22,23)24)7-14(9-15)18(25,26)27/h1-4,7-9,28-29H,5-6,10H2

Standard InChI Key:  JFMXBHFOZHCTHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187842

   ---

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: 494.38

Molecular Weight (Monoisotopic): 494.0711

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.81

CX Basic pKa: 8.03

CX LogP: 4.70

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.18

References

1. Sun J, Ambrus JI, Baker JR, Russell CC, Cossar PJ, Sakoff JA, Scarlett CJ, McCluskey A..  (2022)  3,5-Bis(trifluoromethyl)phenylsulfonamides, a novel pancreatic cancer active lead. Investigation of the terminal aromatic moiety.,  61  [PMID:35114371] [10.1016/j.bmcl.2022.128591]

Source

Source(1):

• Scientific Literature