chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

C31H33ClN2O3RuS — CID 121235453

IUPACchlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C31H33N2O3S.ClH.Ru/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29;;/h3-20,30-32H,21-23H2,1-2H3;1H;/q-1;;+2/p-1/t30-,31-;;/m0../s1
InChIKeyINKUCOHLIHBSDN-YBZGWEFGSA-M
MW650.21 g/mol
LogP7.34
Rot. Bonds12

About chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide

chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (PubChem CID 121235453) has the molecular formula C31H33ClN2O3RuS and a molecular weight of 650.21 g/mol. Its IUPAC name is chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namechlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
PubChem CID121235453
Molecular FormulaC31H33ClN2O3RuS
Molecular Weight650.21 g/mol
Exact Mass650.09
IUPAC Namechlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C31H33N2O3S.ClH.Ru/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29;;/h3-20,30-32H,21-23H2,1-2H3;1H;/q-1;;+2/p-1/t30-,31-;;/m0../s1
InChIKeyINKUCOHLIHBSDN-YBZGWEFGSA-M
XLogP7.34
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.21
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide (CID 121235453) is chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.Cl[Ru+].
What is the InChIKey of chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is INKUCOHLIHBSDN-YBZGWEFGSA-M. The full InChI is InChI=1S/C31H33N2O3S.ClH.Ru/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29;;/h3-20,30-32H,21-23H2,1-2H3;1H;/q-1;;+2/p-1/t30-,31-;;/m0../s1.
What are the key properties of chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide?
chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 650.21 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 121235453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).