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

Inhibitor information

CovInDB Inhibitor
CI000320
Name
3-[(Phenylsulfonylamino)methyl]azetidine-1-carbonitrile
Molecular Formula
C11H13N3O2S
Molecular Weight
251.31 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(1-cyanoazetidin-3-yl)methyl]benzenesulfonamide
InChI
InChI=1S/C11H13N3O2S/c12-9-14-7-10(8-14)6-13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2
InChI Key
UIOWYXXRERXCMP-UHFFFAOYSA-N
Canonical SMILES
N#CN1CC(CNS(=O)(=O)c2ccccc2)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

251.31 g/mol

Computed by RDKit

logP

0.28

Computed by ALOGPS

logS

-1.99

Computed by ALOGPS

Heavy Atom Count

17

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: 0.62

ZC57209

Similarity Score: 0.51

ZC86529

Similarity Score: 0.51

ZC91701

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.