Tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001199

Name

Tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₁₈H₂₄FN₃O₅S

Molecular Weight

413.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)

InChI Key

ANNVTFXGUOTPFJ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

413.5 g/mol

Computed by RDKit

logP

1.69

Computed by ALOGPS

logS

-3.51

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

96.02 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.