N-[4-[4-(Pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001098
- Name
- N-[4-[4-(Pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- Molecular Formula
- C18H24N4O4S
- Molecular Weight
- 392.5 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- InChI
- InChI=1S/C18H24N4O4S/c1-2-17(23)19-15-5-7-16(8-6-15)27(25,26)22-13-11-21(12-14-22)18(24)20-9-3-4-10-20/h2,5-8H,1,3-4,9-14H2,(H,19,23)
- InChI Key
- IXGYYBUDUYQAKL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
392.5 g/mol
Computed by RDKit
- logP
-
0.58
Computed by ALOGPS
- logS
-
-2.45
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
90.03 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.