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Summary Geometry Related PDB entries

A1AOY

Summary

Name:	5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
Formula:	C21 H14 F4 N2 O2 S2
Formal charge:	0
Formula weight:	466.472 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
OpenEye OEToolkits	2.0.7	5-fluoranyl-3-methyl-~{N}-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1
InChI	InChI	1.06	InChI=1S/C21H14F4N2O2S2/c1-12-16-11-15(22)3-5-19(16)30-20(12)31(28,29)27-18-4-2-14(10-17(18)21(23,24)25)13-6-8-26-9-7-13/h2-11,27H,1H3
InChIKey	InChI	1.06	VTFWNNBQXLMOLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4
SMILES	CACTVS	3.385	Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4)F

248335

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