9TE

4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

Created:	2017-07-10
Last modified:	2018-01-03

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2 entries where 9TE 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	12

2D diagram of 9TE

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Chemical Component Summary
Name	4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
Formula	C₁₇ H₁₈ N₂ O₄ S
Molecular Weight	346.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4
Canonical SMILES	CACTVS	3.385	COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4
InChI	InChI	1.03	InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3
InChIKey	InChI	1.03	CTMHATKTIDUKBM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4091984
PubChem	53304139
ChEMBL	CHEMBL4091984

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.