4-[4-(Acryloyl-methyl-amino)-benzenesulfonyl]-piperazine-1-carboxylic acid tert-butyl ester
Inhibitor information
- CovInDB Inhibitor
- CI001155
- Name
- 4-[4-(Acryloyl-methyl-amino)-benzenesulfonyl]-piperazine-1-carboxylic acid tert-butyl ester
- Molecular Formula
- C19H27N3O5S
- Molecular Weight
- 409.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-[methyl(prop-2-enoyl)amino]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C19H27N3O5S/c1-6-17(23)20(5)15-7-9-16(10-8-15)28(25,26)22-13-11-21(12-14-22)18(24)27-19(2,3)4/h6-10H,1,11-14H2,2-5H3
- InChI Key
- LDLFWVCCKXKFSD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
409.5 g/mol
Computed by RDKit
- logP
-
1.02
Computed by ALOGPS
- logS
-
-3.34
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
87.23 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.