Benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

CovInDB Inhibitor

CI001110

Name

Benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

Molecular Formula

C₂₂H₂₅N₃O₅S

Molecular Weight

443.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzyl4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

InChI

InChI=1S/C22H25N3O5S/c1-2-21(26)23-19-9-11-20(12-10-19)31(28,29)25-14-6-13-24(15-16-25)22(27)30-17-18-7-4-3-5-8-18/h2-5,7-12H,1,6,13-17H2,(H,23,26)

InChI Key

LRPVZBYNRPUWGT-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.5 g/mol

Computed by RDKit

logP

2.11

Computed by ALOGPS

logS

-4.13

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

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.