5-(4-Benzyloxyphenyl)Pentanesulfonyl Fluoride
Inhibitor information
- CovInDB Inhibitor
- CI000801
- Name
- 5-(4-Benzyloxyphenyl)Pentanesulfonyl Fluoride
- Molecular Formula
- C18H21FO3S
- Molecular Weight
- 336.4 g/mol
- Structure
-
- IUPAC Name
- 5-(4-benzyloxyphenyl)pentane-1-sulfonylfluoride
- InChI
- InChI=1S/C18H21FO3S/c19-23(20,21)14-6-2-5-7-16-10-12-18(13-11-16)22-15-17-8-3-1-4-9-17/h1,3-4,8-13H,2,5-7,14-15H2
- InChI Key
- XWMLTTOAYSGFCX-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
336.4 g/mol
Computed by RDKit
- logP
-
5
Computed by ALOGPS
- logS
-
-5.6
Computed by ALOGPS
- Heavy Atom Count
-
23
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
-
9
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.