9DE

4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide

Created:	2017-05-10
Last modified:	2018-01-17

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1 entries where 9DE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 9DE

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Chemical Component Summary
Name	4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
Formula	C₁₂ H₁₁ Br N₂ O₄ S₂
Molecular Weight	391.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)
InChIKey	InChI	1.03	NLJFWGABSSGIJO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1129664
ChEMBL	CHEMBL1865103

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.