S58

1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where S58 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	19

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE
Systematic Name (OpenEye OEToolkits)	4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Formula	C₁₆ H₁₁ Br F₃ N₃ O₂ S
Molecular Weight	446.242
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c3ccc(n1nc(cc1c2ccc(Br)cc2)C(F)(F)F)cc3)N
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br
Canonical SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br
InChI	InChI	1.03	InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKey	InChI	1.03	OYZKFVIVPRQRQQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03477
Name	1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole
Groups	experimental
Synonyms	1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prostaglandin G/H synthase 2	MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFY...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682