ISDA: 3PYK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SRX

IUPAC Name: chlorido{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-hexamethylbenzene]ruthenium(2+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1c2cccc[n]2->[Ru]23456(<-[cH]7[cH]->2[cH]->3[cH]->4[cH]->5[cH]->67)<-[n]2ccccc21)c1ccccc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C30 H34 Cl N4 O3 Ru S

Molecular weight: 667.204

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	chlorido{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-hexamethylbenzene]ruthenium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NS(=O)(=O)c1ccc(cc1)C(=O)NC1c2cccc[n+]2[Ru]23456(Cl)([n+]7ccccc71)C=1(C)C2(C)=C3(C)C4(C)=C5(C)C=16C
InChI	InChI	1.06	InChI=1S/C18H16N4O3S.C12H18.ClH.Ru/c19-26(24,25)14-9-7-13(8-10-14)18(23)22-17(15-5-1-3-11-20-15)16-6-2-4-12-21-16;1-7-8(2)10(4)12(6)11(5)9(7)3;;/h1-12,17H,(H,22,23)(H2,19,24,25);1-6H3;1H;/q;;;+3/p-1
InChIKey	InChI	1.06	QUFOPYMQVADRIK-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C)C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)C(=O)N[C@H]3c4cccc[n+]4[Ru](Cl)[n+]5ccccc35
SMILES	CACTVS	3.385	CC1=C(C)C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)C(=O)N[CH]3c4cccc[n+]4[Ru](Cl)[n+]5ccccc35
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ru]14567(C2(=C4(C5(=C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cccc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ru]14567(C2(=C4(C5(=C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cccc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C