3-(tert-butylamino)-2,5,6-trifluoro-4-(phenethylsulfonyl)benzenesulfonamide

ID: ALA3798473

Chembl Id: CHEMBL3798473

PubChem CID: 73776640

Max Phase: Preclinical

Molecular Formula: C18H21F3N2O4S2

Molecular Weight: 450.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C18H21F3N2O4S2/c1-18(2,3)23-15-14(21)16(29(22,26)27)12(19)13(20)17(15)28(24,25)10-9-11-7-5-4-6-8-11/h4-8,23H,9-10H2,1-3H3,(H2,22,26,27)

Standard InChI Key:  CJDUPRNCZCQKOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798473

   3-(Tert-butylamino)-2,5,6-trifluoro-4-(2-phenylethylsulfonyl)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: 450.50

Molecular Weight (Monoisotopic): 450.0895

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 106.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.23

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -0.97

References

1. 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]

2. Linkuvienė V, Talibov VO, Danielson UH, Matulis D..  (2018)  Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design.,  61  (6): [PMID:29466001] [10.1021/acs.jmedchem.7b01408]

Source

Source(1):

• Scientific Literature