azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride

C31H35ClF3N3O3RuS — CID 158742282

IUPACazanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.[Cl-].[NH4+].[Ru]
InChIInChI=1S/C31H31F3N2O3S.ClH.H3N.Ru/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34;;;/h2-19,29-30,35-36H,20-22H2,1H3;1H;1H3;/t29-,30-;;;/m1.../s1
InChIKeyIMLFSSARNNYPEK-ARKUPESYSA-N
MW723.22 g/mol
LogP3.96
Rot. Bonds12

About azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride

azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride (PubChem CID 158742282) has the molecular formula C31H35ClF3N3O3RuS and a molecular weight of 723.22 g/mol. Its IUPAC name is azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride.

Molecular Properties

Compound Nameazanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride
PubChem CID158742282
Molecular FormulaC31H35ClF3N3O3RuS
Molecular Weight723.22 g/mol
Exact Mass723.11
IUPAC Nameazanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.[Cl-].[NH4+].[Ru]
InChIInChI=1S/C31H31F3N2O3S.ClH.H3N.Ru/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34;;;/h2-19,29-30,35-36H,20-22H2,1H3;1H;1H3;/t29-,30-;;;/m1.../s1
InChIKeyIMLFSSARNNYPEK-ARKUPESYSA-N
XLogP3.96
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.22
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride?
The IUPAC name of azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride (CID 158742282) is azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride.
What is the SMILES notation for azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride?
The canonical SMILES for azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride is Cc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.[Cl-].[NH4+].[Ru].
What is the InChIKey of azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride?
The InChIKey is IMLFSSARNNYPEK-ARKUPESYSA-N. The full InChI is InChI=1S/C31H31F3N2O3S.ClH.H3N.Ru/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34;;;/h2-19,29-30,35-36H,20-22H2,1H3;1H;1H3;/t29-,30-;;;/m1.../s1.
What are the key properties of azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride?
azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride has a molecular weight of 723.22 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride is sourced from PubChem (CID 158742282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).