ISDA: 7AGN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RAK

IUPAC Name: 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 F4 N2 O2 S2

Molecular weight: 318.312

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H10F4N2O2S2/c1-15-19(16,17)9-6(12)4(10)8(18-3-2-14)5(11)7(9)13/h15H,2-3,14H2,1H3
InChIKey	InChI	1.03	ZDIWWYOQIMEWPE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1c(F)c(F)c(SCCN)c(F)c1F
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1c(F)c(F)c(SCCN)c(F)c1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCN)F)F
SMILES	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCN)F)F

Chemical Database Mapping

Database	Reference ID
PubChem	156587322