N-(2,6-diisopropylphenylcarbamoyl)-2-fluoro-5-(oxiran-2-yl)benzenesulfonamide

ID: ALA3780419

Chembl Id: CHEMBL3780419

PubChem CID: 118553182

Max Phase: Preclinical

Molecular Formula: C21H25FN2O4S

Molecular Weight: 420.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C2CO2)ccc1F

Standard InChI:  InChI=1S/C21H25FN2O4S/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-21(25)24-29(26,27)19-10-14(18-11-28-18)8-9-17(19)22/h5-10,12-13,18H,11H2,1-4H3,(H2,23,24,25)

Standard InChI Key:  LRYSPAYPTLSCTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780419

   1-[2,6-Di(propan-2-yl)phenyl]-3-[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea

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: 420.51

Molecular Weight (Monoisotopic): 420.1519

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 87.80

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.49

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.04

References

1. Baldwin AG, Brough D, Freeman S..  (2016)  Inhibiting the Inflammasome: A Chemical Perspective.,  59  (5): [PMID:26422006] [10.1021/acs.jmedchem.5b01091]

Source

Source(1):

• Scientific Literature