AYX

4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide

Created:	2010-05-26
Last modified:	2011-06-04

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2 entries where AYX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of AYX

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Chemical Component Summary
Name	4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea
Formula	C₁₃ H₁₂ N₄ O₅ S
Molecular Weight	336.323
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2ccc(NC(=O)Nc1cccc([N+]([O-])=O)c1)cc2
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])NC(=O)Nc2ccc(cc2)S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])NC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
InChIKey	InChI	1.03	MTGVDZIMBQRGPD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1614844
PubChem	50909907
ChEMBL	CHEMBL1614844

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