ISDA: 7Y5T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IGD

IUPAC Name: ~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)C1(c2ccccc2)CCCCC1

InChI: InChI=1S/C18H20O2S/c19-21(20,17-12-6-2-7-13-17)18(14-8-3-9-15-18)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2

InChI Key: AMAGMBKFBGTXRC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H17 Cl F5 N O4 S2

Molecular weight: 517.918

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
InChIKey	InChI	1.06	WDZVWDXOIGQJIO-UJKQEGAGSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	Fc1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F)F)c3cc(ccc3F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F)F)c3cc(ccc3F)F)Cl

Chemical Database Mapping

Database	Reference ID
ZINC	ZINC000100420057
SureChEMBL	SCHEMBL237758