methyl (E)-4-[4-chloro-3-(dimethylsulfamoyl)anilino]but-2-enoate

Inhibitor information

CovInDB Inhibitor
CI005192
Name
methyl (E)-4-[4-chloro-3-(dimethylsulfamoyl)anilino]but-2-enoate
Molecular Formula
C13H17ClN2O4S
Molecular Weight
332.0597557 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
methyl (E)-4-[4-chloro-3-(dimethylsulfamoyl)anilino]but-2-enoate
InChI
InChI=1S/C13H17ClN2O4S/c1-16(2)21(18,19)12-9-10(6-7-11(12)14)15-8-4-5-13(17)20-3/h4-7,9,15H,8H2,1-3H3/b5-4+
InChI Key
NNOZRPWHHOUDSB-SNAWJCMRSA-N
Canonical SMILES
COC(=O)/C=C/CNc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

332.0597557 g/mol

Computed by RDKit

logP

2.007

Computed by ALOGPS

logS

-2.836

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

75.71 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.