2-(2,2,2-Trifluoroethoxy)-6-trifluoromethyl-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide

ID: ALA2285952

Chembl Id: CHEMBL2285952

PubChem CID: 76334521

Max Phase: Preclinical

Molecular Formula: C16H13F6N5O5S

Molecular Weight: 501.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)(F)F)cccc3C(F)(F)F)nc12

Standard InChI:  InChI=1S/C16H13F6N5O5S/c1-30-10-6-23-14(31-2)27-12(10)24-13(25-27)26-33(28,29)11-8(16(20,21)22)4-3-5-9(11)32-7-15(17,18)19/h3-6H,7H2,1-2H3,(H,25,26)

Standard InChI Key:  OSEMZABURDWAKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285952

   N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-(2,2,2-trifluoroethoxy)-6-(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: 501.37

Molecular Weight (Monoisotopic): 501.0542

AlogP: 2.90

#Rotatable Bonds: 7

Polar Surface Area: 116.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.55

CX Basic pKa:

CX LogP: 3.18

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.46

References

1. Johnson TC, Martin TP, Mann RK, Pobanz MA..  (2009)  Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides.,  17  (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010]

Source

Source(1):

• Scientific Literature