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Summary Geometry Related PDB entries

SP3

Summary

Name:	N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Formula:	C21 H12 F7 N3 O2 S2
Formal charge:	0
Formula weight:	535.458 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits	1.5.0	N-[2-(4-fluorophenyl)-5-thiophen-2-yl-pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4
SMILES	CACTVS	3.341	Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
InChIKey	InChI	1.03	BQSKQGGQDUBLNS-UHFFFAOYSA-N

225946

PDB entries from 2024-10-09

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