2-[(Phenylsulfonylamino)methyl]pyrrolidine-1-carbonitrile
Inhibitor information
- CovInDB Inhibitor
- CI000286
- Name
- 2-[(Phenylsulfonylamino)methyl]pyrrolidine-1-carbonitrile
- Molecular Formula
- C12H15N3O2S
- Molecular Weight
- 265.33 g/mol
- Structure
-
- IUPAC Name
- N-[(1-cyanopyrrolidin-2-yl)methyl]benzenesulfonamide
- InChI
- InChI=1S/C12H15N3O2S/c13-10-15-8-4-5-11(15)9-14-18(16,17)12-6-2-1-3-7-12/h1-3,6-7,11,14H,4-5,8-9H2
- InChI Key
- HLIKHCMPVITABX-UHFFFAOYSA-N
- Canonical SMILES
- N#CN1CCCC1CNS(=O)(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
265.33 g/mol
Computed by RDKit
- logP
-
0.58
Computed by ALOGPS
- logS
-
-2.43
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
2
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
-
73.2 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.