4-(4-Benzyloxyphenoxy)Butanesulfonyl Fluoride

Inhibitor information

CovInDB Inhibitor
CI001297
Name
4-(4-Benzyloxyphenoxy)Butanesulfonyl Fluoride
Molecular Formula
C17H19FO4S
Molecular Weight
338.4 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-(4-benzyloxyphenoxy)butane-1-sulfonylfluoride
InChI
InChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChI Key
VFGPUBDBBUDHRZ-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

338.4 g/mol

Computed by RDKit

logP

4.18

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

52.6 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC2853968

Similarity Score: 0.55

ZC2838202

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.