E2I

4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

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

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1 entries where E2I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of E2I

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Chemical Component Summary
Name	4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[2-(5-butylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide
Formula	C₁₆ H₁₉ N₃ O₃ S₂
Molecular Weight	365.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CCCC)cc2
SMILES	CACTVS	3.370	CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)nc1
SMILES	OpenEye OEToolkits	1.7.2	CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)nc1
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C16H19N3O3S2/c1-2-3-4-12-9-18-16(19-10-12)23-11-15(20)13-5-7-14(8-6-13)24(17,21)22/h5-10H,2-4,11H2,1H3,(H2,17,21,22)
InChIKey	InChI	1.03	CLDNCMHZQXFDJO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2011154
PubChem	56932120
ChEMBL	CHEMBL2011154

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.