Tert-butyl 4-[4-[[(E)-2-methylbut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001185
- Name
- Tert-butyl 4-[4-[[(E)-2-methylbut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C20H29N3O5S
- Molecular Weight
- 423.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-[[(E)-2-methylbut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H29N3O5S/c1-6-15(2)18(24)21-16-7-9-17(10-8-16)29(26,27)23-13-11-22(12-14-23)19(25)28-20(3,4)5/h6-10H,11-14H2,1-5H3,(H,21,24)/b15-6+
- InChI Key
- IHOCALMSRARKDJ-GIDUJCDVSA-N
- Canonical SMILES
- C/C=C(\C)C(=O)Nc1ccc(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
-
423.5 g/mol
Computed by RDKit
- logP
-
2.4
Computed by ALOGPS
- logS
-
-3.41
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
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.