9HK

4-[(4-nitrophenyl)methyl]benzenesulfonamide

Created:	2017-05-20
Last modified:	2018-01-17

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1 entries where 9HK 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 9HK

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Chemical Component Summary
Name	4-[(4-nitrophenyl)methyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[(4-nitrophenyl)methyl]benzenesulfonamide
Formula	C₁₃ H₁₂ N₂ O₄ S
Molecular Weight	292.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
InChIKey	InChI	1.03	BTYDYHYETOUTRB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2202510

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.