7-(3-Benzyloxyphenyl)Heptanesulfonyl Fluoride

Inhibitor information

CovInDB Inhibitor
CI000766
Name
7-(3-Benzyloxyphenyl)Heptanesulfonyl Fluoride
Molecular Formula
C20H25FO3S
Molecular Weight
364.5 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
7-(3-benzyloxyphenyl)heptane-1-sulfonylfluoride
InChI
InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
InChI Key
CEOCDYLHZFETSF-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

364.5 g/mol

Computed by RDKit

logP

5.89

Computed by ALOGPS

logS

-6.3

Computed by ALOGPS

Heavy Atom Count

25

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

43.37 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

ZC2337069

Similarity Score: 0.56

ZC2044494

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.