2-chloro-N,N-dimethyl-5-(oxiran-2-yl)benzenesulfonamide

Inhibitor information

CovInDB Inhibitor
CI006072
Name
2-chloro-N,N-dimethyl-5-(oxiran-2-yl)benzenesulfonamide
Molecular Formula
C10H12ClNO3S
Molecular Weight
261.0226419 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-chloro-N,N-dimethyl-5-(oxiran-2-yl)benzenesulfonamide
InChI
InChI=1S/C10H12ClNO3S/c1-12(2)16(13,14)10-5-7(9-6-15-9)3-4-8(10)11/h3-5,9H,6H2,1-2H3
InChI Key
KDVAOSMEDLLZML-UHFFFAOYSA-N
Canonical SMILES
CN(C)S(=O)(=O)c1cc(C2CO2)ccc1Cl
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

261.0226419 g/mol

Computed by RDKit

logP

1.55

Computed by ALOGPS

logS

-2.731

Computed by ALOGPS

Heavy Atom Count

16

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

49.91 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC1316290

Similarity Score: 0.53

ZC1316379

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.