8Q9

2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide

Created:	2017-08-24
Last modified:	2018-06-13

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1 entries where 8Q9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	16

2D diagram of 8Q9

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Chemical Component Summary
Name	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide
Systematic Name (OpenEye OEToolkits)	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide
Formula	C₂₃ H₂₇ Br N₄ O₇ S
Molecular Weight	583.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br
Canonical SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br
InChI	InChI	1.03	InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)
InChIKey	InChI	1.03	BONQAYQBVVFMQB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134159770

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