4-(4-Acryloylamino-2-trifluoromethyl-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
Inhibitor information
- CovInDB Inhibitor
- CI001116
- Name
- 4-(4-Acryloylamino-2-trifluoromethyl-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
- Molecular Formula
- C22H22F3N3O5S
- Molecular Weight
- 497.5 g/mol
- Structure
-
- IUPAC Name
- benzyl4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-8-9-19(18(14-17)22(23,24)25)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,26,29)
- InChI Key
- KDSOLMQUXOVVMH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
497.5 g/mol
Computed by RDKit
- logP
-
2.99
Computed by ALOGPS
- logS
-
-4.66
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
96.02 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.