Benzyl 4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001194
- Name
- Benzyl 4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C23H26N2O6S
- Molecular Weight
- 458.5 g/mol
- Structure
-
- IUPAC Name
- benzyl4-[4-[(E)-3-ethoxy-3-oxo-prop-1-enyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C23H26N2O6S/c1-2-30-22(26)13-10-19-8-11-21(12-9-19)32(28,29)25-16-14-24(15-17-25)23(27)31-18-20-6-4-3-5-7-20/h3-13H,2,14-18H2,1H3/b13-10+
- InChI Key
- HFSSRGLILUTZIF-JLHYYAGUSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
458.5 g/mol
Computed by RDKit
- logP
-
2.42
Computed by ALOGPS
- logS
-
-4.63
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
93.22 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.