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

ID: ALA2289763

Chembl Id: CHEMBL2289763

PubChem CID: 15477133

Max Phase: Preclinical

Molecular Formula: C16H16F3N5O5S

Molecular Weight: 447.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1

Standard InChI:  InChI=1S/C16H16F3N5O5S/c1-4-29-10-7-5-6-9(16(17,18)19)12(10)30(25,26)23-14-21-13-11(27-2)8-20-15(28-3)24(13)22-14/h5-8H,4H2,1-3H3,(H,22,23)

Standard InChI Key:  JJFUWYPZWWSSRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289763

   N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-ethoxy-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: 447.40

Molecular Weight (Monoisotopic): 447.0824

AlogP: 2.36

#Rotatable Bonds: 7

Polar Surface Area: 116.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa:

CX LogP: 2.58

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.44

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