2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide

ID: ALA3797893

Chembl Id: CHEMBL3797893

PubChem CID: 91809487

Max Phase: Preclinical

Molecular Formula: C11H12F4N2O2S

Molecular Weight: 312.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F

Standard InChI:  InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)

Standard InChI Key:  VVFJHOCIYNHEFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797893

   2,3,5,6-Tetrafluoro-4-(Piperidin-1-Yl)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: 312.29

Molecular Weight (Monoisotopic): 312.0556

AlogP: 1.88

#Rotatable Bonds: 2

Polar Surface Area: 63.40

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.49

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.13

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