NRS

N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

Created:	2019-05-28
Last modified:	2019-09-04

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1 entries where NRS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of NRS

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Chemical Component Summary
Name	N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-methyl-~{N}-naphthalen-2-yl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxaline-6-sulfonamide
Formula	C₁₉ H₁₅ N₃ O₄ S
Molecular Weight	381.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
SMILES	CACTVS	3.385	CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4
Canonical SMILES	CACTVS	3.385	CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4
InChI	InChI	1.03	InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
InChIKey	InChI	1.03	HSAXTPZNMSIOAI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	38890218
ChEMBL	CHEMBL3931964

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