7-(2-Benzyloxyphenyl)Heptanesulfonyl Fluoride
Inhibitor information
- CovInDB Inhibitor
- CI000767
- Name
- 7-(2-Benzyloxyphenyl)Heptanesulfonyl Fluoride
- Molecular Formula
- C20H25FO3S
- Molecular Weight
- 364.5 g/mol
- Structure
-
- IUPAC Name
- 7-(2-benzyloxyphenyl)heptane-1-sulfonylfluoride
- InChI
- InChI=1S/C20H25FO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
- InChI Key
- YYBWQSNREKYEIW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCCCCCc1ccccc1OCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
364.5 g/mol
Computed by RDKit
- logP
-
5.8
Computed by ALOGPS
- logS
-
-6.22
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 |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.