E49

2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Created:	2011-06-10
Last modified:	2011-06-10

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1 entries where E49 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of E49

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Chemical Component Summary
Name	2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	2-chloranyl-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide
Formula	C₁₄ H₁₄ Cl N₃ O₃ S₂
Molecular Weight	371.862
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1nc(cc(n1)C)C)c2
SMILES	CACTVS	3.370	Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
Canonical SMILES	CACTVS	3.370	Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
InChI	InChI	1.03	InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKey	InChI	1.03	GMUOUKSISIODEJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2010997
PubChem	59052998
ChEMBL	CHEMBL2010997

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.