N,N-dimethyl-4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide

Inhibitor information

CovInDB Inhibitor
CI005041
Name
N,N-dimethyl-4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide
Molecular Formula
C26H35N5O4S
Molecular Weight
513.2409756 g/mol
Structure
2D structure
IUPAC Name
N,N-dimethyl-4-[2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazol-5-yl]benzenesulfonamide
InChI
InChI=1S/C26H35N5O4S/c1-4-5-6-7-8-9-10-21-11-15-24(16-12-21)35-20-23(32)19-31-28-26(27-29-31)22-13-17-25(18-14-22)36(33,34)30(2)3/h11-18H,4-10,19-20H2,1-3H3
InChI Key
PMQIIJCSAZMVOL-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

513.2409756 g/mol

Computed by RDKit

logP

5.167

Computed by ALOGPS

logS

-6.084

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

107.28 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

ADMET

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.