QMI

4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE

Created:	2011-09-29
Last modified:	2014-09-05

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1 entries where QMI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	11

2D diagram of QMI

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Chemical Component Summary
Name	4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	4-bromanyl-2,6-bis(chloranyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Formula	C₁₂ H₁₂ Br Cl₂ N₃ O₂ S
Molecular Weight	413.118
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C
SMILES	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl
Canonical SMILES	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl
InChI	InChI	1.03	InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3
InChIKey	InChI	1.03	SXCJBRNVTQTKSN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46188877
ChEMBL	CHEMBL1951264

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