V1F

3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide

Created:	2014-06-19
Last modified:	2015-04-15

Find Related PDB Entry
3 entries where V1F is found as a standalone ligand

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	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	18

2D diagram of V1F

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	2,3,6-tris(fluoranyl)-4-(2-phenylethylsulfonyl)-5-[(phenylmethyl)amino]benzenesulfonamide
Formula	C₂₁ H₁₉ F₃ N₂ O₄ S₂
Molecular Weight	484.512
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCc3ccccc3
SMILES	CACTVS	3.385	N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3
InChI	InChI	1.03	InChI=1S/C21H19F3N2O4S2/c22-16-17(23)21(31(27,28)12-11-14-7-3-1-4-8-14)19(18(24)20(16)32(25,29)30)26-13-15-9-5-2-6-10-15/h1-10,26H,11-13H2,(H2,25,29,30)
InChIKey	InChI	1.03	IMGFYVAVEMQCNT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73776642

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.