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

C31H35ClF3N3O3RuS — CID 171929494

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

azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride (PubChem CID 171929494) has the molecular formula C31H35ClF3N3O3RuS and a molecular weight of 723.22 g/mol. Its IUPAC name is azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride.

Molecular Properties

• Compound Name: azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride
• PubChem CID: 171929494
• Molecular Formula: C31H35ClF3N3O3RuS
• Molecular Weight: 723.22 g/mol
• Exact Mass: 723.11
• IUPAC Name: azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride
• SMILES: Cc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.Cl.N.[Ru]
• InChI: 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
• InChIKey: IMLFSSARNNYPEK-ARKUPESYSA-N
• XLogP: 7.16
• TPSA: 102.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride?

The IUPAC name of azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride (CID 171929494) is azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride.

What is the SMILES notation for azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride?

The canonical SMILES for azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride is Cc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.Cl.N.[Ru].

What is the InChIKey of azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride?

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 azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride?

azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride has a molecular weight of 723.22 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride is sourced from PubChem (CID 171929494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).