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Summary Geometry Related PDB entries

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Summary

Name:	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
Formula:	C21 H23 F6 N O3 S
Formal charge:	0
Formula weight:	483.468 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}-hexyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3
InChIKey	InChI	1.06	SASBEAQTFLSSHQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
SMILES	CACTVS	3.385	CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2

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