ISDA: 9WHC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EWG

IUPAC Name: 8-fluoranyl-6-[(2-fluoranyl-4-methyl-phenyl)methyl]-1,2$l^{6},3-benzoxathiazine 2,2-dioxide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)N=Cc2cc(Cc3ccccc3)ccc2O1

InChI: InChI=1S/C14H11NO3S/c16-19(17)15-10-13-9-12(6-7-14(13)18-19)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2

InChI Key: SWAQUOLZINXVLF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 F2 N O3 S

Molecular weight: 323.315

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-fluoranyl-6-[(2-fluoranyl-4-methyl-phenyl)methyl]-1,2$l^{6},3-benzoxathiazine 2,2-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H11F2NO3S/c1-9-2-3-11(13(16)4-9)5-10-6-12-8-18-22(19,20)21-15(12)14(17)7-10/h2-4,6-8H,5H2,1H3
InChIKey	InChI	1.06	DGTKOQFNOYKJRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Cc2cc(F)c3O[S](=O)(=O)N=Cc3c2)c(F)c1
SMILES	CACTVS	3.385	Cc1ccc(Cc2cc(F)c3O[S](=O)(=O)N=Cc3c2)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)F)Cc2cc3c(c(c2)F)OS(=O)(=O)N=C3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)F)Cc2cc3c(c(c2)F)OS(=O)(=O)N=C3