4-(4-Acryloylamino-2-methoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester

CovInDB Inhibitor

CI001197

Name

4-(4-Acryloylamino-2-methoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester

Molecular Formula

C₁₉H₂₇N₃O₆S

Molecular Weight

425.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[2-methoxy-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C19H27N3O6S/c1-6-17(23)20-14-7-8-16(15(13-14)27-5)29(25,26)22-11-9-21(10-12-22)18(24)28-19(2,3)4/h6-8,13H,1,9-12H2,2-5H3,(H,20,23)

InChI Key

LVSBTXSROYNVFU-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

425.5 g/mol

Computed by RDKit

logP

1.52

Computed by ALOGPS

logS

-3.1

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

105.25 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.