Tert-butyl 4-[4-(cyanomethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001190

Name

Tert-butyl 4-[4-(cyanomethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₁₈H₂₅N₅O₅S

Molecular Weight

423.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[4-(cyanomethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C18H25N5O5S/c1-18(2,3)28-17(25)22-10-12-23(13-11-22)29(26,27)15-6-4-14(5-7-15)21-16(24)20-9-8-19/h4-7H,9-13H2,1-3H3,(H2,20,21,24)

InChI Key

VKSJBNDHTGNPLF-UHFFFAOYSA-N

Canonical SMILES

CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCC#N)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

423.5 g/mol

Computed by RDKit

logP

1.35

Computed by ALOGPS

logS

-3.17

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

2

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

131.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.