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

CovInDB Inhibitor

CI001105

Name

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

Molecular Formula

C₁₇H₂₄N₄O₅S

Molecular Weight

396.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[[6-(prop-2-enoylamino)-3-pyridyl]sulfonyl]piperazine-1-carboxylate

InChI

InChI=1S/C17H24N4O5S/c1-5-15(22)19-14-7-6-13(12-18-14)27(24,25)21-10-8-20(9-11-21)16(23)26-17(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,18,19,22)

InChI Key

WBCLFDPQCIHJFJ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

396.5 g/mol

Computed by RDKit

logP

0.81

Computed by ALOGPS

logS

-2.94

Computed by ALOGPS

Heavy Atom Count

27

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

4

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.