2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide

ID: ALA2333418

Chembl Id: CHEMBL2333418

PubChem CID: 71584199

Max Phase: Preclinical

Molecular Formula: C9H9F4NO2S2

Molecular Weight: 303.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F

Standard InChI:  InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)

Standard InChI Key:  LKPIFWBRFVJTMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2333418

   2,3,5,6-Tetrafluoro-4-(Propylsulfanyl)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: 303.30

Molecular Weight (Monoisotopic): 303.0011

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 60.16

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.98

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -1.14

References

1. Dudutienė V, Zubrienė A, Smirnov A, Gylytė J, Timm D, Manakova E, Gražulis S, Matulis D..  (2013)  4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.,  21  (7): [PMID:23394791] [10.1016/j.bmc.2013.01.008]

2. Talibov VO, Linkuvienė V, Matulis D, Danielson UH..  (2016)  Kinetically Selective Inhibitors of Human Carbonic Anhydrase Isozymes I, II, VII, IX, XII, and XIII.,  59  (5): [PMID:26805033] [10.1021/acs.jmedchem.5b01723]

Source

Source(1):

• Scientific Literature