(4-nonanoylphenyl)sulfamate

Inhibitor information

CovInDB Inhibitor
CI002224
Name
(4-nonanoylphenyl)sulfamate
Molecular Formula
C15H23NO4S
Molecular Weight
313.13 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-nonanoylphenyl)sulfamate
InChI
InChI=1S/C15H23NO4S/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(12-10-13)20-21(16,18)19/h9-12H,2-8H2,1H3,(H2,16,18,19)
InChI Key
DODXFSWKLXIRJF-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

313.13 g/mol

Computed by RDKit

logP

4.09

Computed by ALOGPS

logS

-4.64

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

86.46 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

ZC776143

Similarity Score: 0.54

ZC257162

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.