9E5

3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide

Created:	2017-05-11
Last modified:	2018-01-17

Find Related PDB Entry
1 entries where 9E5 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of 9E5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
Formula	C₁₉ H₂₀ N₂ O₄ S
Molecular Weight	372.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C
Canonical SMILES	CACTVS	3.385	Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C
InChI	InChI	1.03	InChI=1S/C19H20N2O4S/c1-11-4-9-16-13(3)18(25-17(16)12(11)2)19(22)21-10-14-5-7-15(8-6-14)26(20,23)24/h4-9H,10H2,1-3H3,(H,21,22)(H2,20,23,24)
InChIKey	InChI	1.03	UTFNKOUSVJRLOG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	986534
ChEMBL	CHEMBL1505114

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.