4AE

N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide

Created: 2015-02-19
Last modified:  2015-06-24

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count55
Aromatic Bond Count18
2D diagram of 4AE
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]benzenesulfonamide
FormulaC22 H21 N3 O5 S
Molecular Weight439.484
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(=O)N4C)C
SMILESCACTVS3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
SMILESOpenEye OEToolkits1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.385 COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
Canonical SMILESOpenEye OEToolkits1.9.2 CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3
InChIKeyInChI1.03 KQJPZLNOKCNFSE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3770259
PubChem 50796602
ChEMBL CHEMBL3770259