3-[(Phenylsulfonylamino)methyl]pyrrolidine-1-carbonitrile

Inhibitor information

CovInDB Inhibitor
CI000396
Name
3-[(Phenylsulfonylamino)methyl]pyrrolidine-1-carbonitrile
Molecular Formula
C12H15N3O2S
Molecular Weight
265.33 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide
InChI
InChI=1S/C12H15N3O2S/c13-10-15-7-6-11(9-15)8-14-18(16,17)12-4-2-1-3-5-12/h1-5,11,14H,6-9H2
InChI Key
RUHJZXDUKDCUQP-UHFFFAOYSA-N
Canonical SMILES
N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

265.33 g/mol

Computed by RDKit

logP

0.51

Computed by ALOGPS

logS

-2.32

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


Similar compounds in Virtual Screening library

  Download

ZC288189

Similarity Score: 0.60

ZC426507

Similarity Score: 0.54

ZC505738

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.