chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide

C30H31ClN2O2RuS — CID 117064589

IUPACchlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]C(c2ccccc2)[C@@H](NCCCc2ccccc2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C30H31N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h2-10,12-13,15-22,29-31H,11,14,23H2,1H3;1H;/q-1;;+2/p-1/t29-,30?;;/m0../s1
InChIKeyMDABGVLQRDDWLY-FAFWLSORSA-M
MW620.18 g/mol
LogP7.45
Rot. Bonds11

About chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide

chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide (PubChem CID 117064589) has the molecular formula C30H31ClN2O2RuS and a molecular weight of 620.18 g/mol. Its IUPAC name is chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namechlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
PubChem CID117064589
Molecular FormulaC30H31ClN2O2RuS
Molecular Weight620.18 g/mol
Exact Mass620.08
IUPAC Namechlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]C(c2ccccc2)[C@@H](NCCCc2ccccc2)c2ccccc2)cc1.Cl[Ru+]
InChIInChI=1S/C30H31N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h2-10,12-13,15-22,29-31H,11,14,23H2,1H3;1H;/q-1;;+2/p-1/t29-,30?;;/m0../s1
InChIKeyMDABGVLQRDDWLY-FAFWLSORSA-M
XLogP7.45
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.18
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide (CID 117064589) is chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)[C@@H](NCCCc2ccccc2)c2ccccc2)cc1.Cl[Ru+].
What is the InChIKey of chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is MDABGVLQRDDWLY-FAFWLSORSA-M. The full InChI is InChI=1S/C30H31N2O2S.ClH.Ru/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25;;/h2-10,12-13,15-22,29-31H,11,14,23H2,1H3;1H;/q-1;;+2/p-1/t29-,30?;;/m0../s1.
What are the key properties of chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide?
chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 620.18 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 117064589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).