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Summary Geometry Related PDB entries

444

Summary

Name:	N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Formula:	C17 H12 F9 N O3 S
Formal charge:	0
Formula weight:	481.333 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide
OpenEye OEToolkits	1.5.0	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
SMILES_CANONICAL	CACTVS	3.341	OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.341	OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKey	InChI	1.03	SGIWFELWJPNFDH-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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