IEJ

O-TOLUENESULFONAMIDE

Created:	2014-11-14
Last modified:	2014-12-24

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3 entries where IEJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of IEJ

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Chemical Component Summary
Name	O-TOLUENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	2-methylbenzenesulfonamide
Formula	C₇ H₉ N O₂ S
Molecular Weight	171.217
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccccc1C
SMILES	CACTVS	3.385	Cc1ccccc1[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccccc1S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	Cc1ccccc1[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccccc1S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey	InChI	1.03	YCMLQMDWSXFTIF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90750087, 6924
ChEMBL	CHEMBL176892
CCDC/CSD	ZZZULS02, LACDIC, NUMHUA, ZZZULS01, ZZZULS03
COD	2103408, 2223057, 1542817

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.