butyl4-(4-sulfamoyloxyphenyl)benzoate

Inhibitor information

CovInDB Inhibitor
CI002120
Name
butyl4-(4-sulfamoyloxyphenyl)benzoate
Molecular Formula
C17H19NO5S
Molecular Weight
349.1 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
butyl4-(4-sulfamoyloxyphenyl)benzoate
InChI
InChI=1S/C17H19NO5S/c1-2-3-12-22-17(19)15-6-4-13(5-7-15)14-8-10-16(11-9-14)23-24(18,20)21/h4-11H,2-3,12H2,1H3,(H2,18,20,21)
InChI Key
LKEFKMKQFMTWSV-UHFFFAOYSA-N
Canonical SMILES
CCCCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

349.1 g/mol

Computed by RDKit

logP

3.66

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

95.69 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

ZC619761

Similarity Score: 0.60

ZC846396

Similarity Score: 0.53

ZC1189296

Similarity Score: 0.51

ZC1681177

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.