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Summary Geometry Related PDB entries

QMI

Summary

Name:	4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
Formula:	C12 H12 Br Cl2 N3 O2 S
Formal charge:	0
Formula weight:	413.118 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits	1.9.2	4-bromanyl-2,6-bis(chloranyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C
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
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
SMILES	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl

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