Benzyl 4-[6-(prop-2-enoylamino)pyridin-3-yl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001100

Name

Benzyl 4-[6-(prop-2-enoylamino)pyridin-3-yl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₂₀H₂₂N₄O₅S

Molecular Weight

430.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzyl4-[[6-(prop-2-enoylamino)-3-pyridyl]sulfonyl]piperazine-1-carboxylate

InChI

InChI=1S/C20H22N4O5S/c1-2-19(25)22-18-9-8-17(14-21-18)30(27,28)24-12-10-23(11-13-24)20(26)29-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,21,22,25)

InChI Key

JGPPRCIHMLKESF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

430.5 g/mol

Computed by RDKit

logP

1.29

Computed by ALOGPS

logS

-3.69

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

108.91 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.