(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene

C37H38N2O4RuS2 — CID 11061623

IUPAC(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.[Ru+2]
InChIInChI=1S/C28H26N2O4S2.C9H12.Ru/c1-21-13-17-25(18-14-21)35(31,32)29-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)30-36(33,34)26-19-15-22(2)16-20-26;1-7-4-8(2)6-9(3)5-7;/h3-20,27-28H,1-2H3;4-6H,1-3H3;/q-2;;+2/t27-,28-;;/m0../s1
InChIKeyMVAMNFFSKZJIDX-QLBXQKMFSA-N
MW739.92 g/mol
LogP9.22
Rot. Bonds9

About (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene

(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene (PubChem CID 11061623) has the molecular formula C37H38N2O4RuS2 and a molecular weight of 739.92 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
PubChem CID11061623
Molecular FormulaC37H38N2O4RuS2
Molecular Weight739.92 g/mol
Exact Mass740.13
IUPAC Name(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.[Ru+2]
InChIInChI=1S/C28H26N2O4S2.C9H12.Ru/c1-21-13-17-25(18-14-21)35(31,32)29-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)30-36(33,34)26-19-15-22(2)16-20-26;1-7-4-8(2)6-9(3)5-7;/h3-20,27-28H,1-2H3;4-6H,1-3H3;/q-2;;+2/t27-,28-;;/m0../s1
InChIKeyMVAMNFFSKZJIDX-QLBXQKMFSA-N
XLogP9.22
TPSA96.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
CID 155885036
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841386
CID 176507833
CID 176507833
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)
CID 164887101
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
(2-azanidyl-1,2-diphenylethyl)-(4-fluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841387
pentakis((2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide);carbanide;methane;pentakis(1-methyl-4-propan-2-ylbenzene);pentakis(pyridine);pentakis(ruthenium(4+))
CID 158958137
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate
CID 160907983
(2-azanidyl-1,2-diphenylethyl)-methylsulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+)
CID 178184233
[(2S)-2-azanidyl-1,2-diphenylethyl]-(2,4,6-trimethylphenyl)sulfonylazanide;carbanide;chlororuthenium(3+)
CID 170545426

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene?
The IUPAC name of (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene (CID 11061623) is (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene.
What is the SMILES notation for (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene?
The canonical SMILES for (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.[Ru+2].
What is the InChIKey of (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene?
The InChIKey is MVAMNFFSKZJIDX-QLBXQKMFSA-N. The full InChI is InChI=1S/C28H26N2O4S2.C9H12.Ru/c1-21-13-17-25(18-14-21)35(31,32)29-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)30-36(33,34)26-19-15-22(2)16-20-26;1-7-4-8(2)6-9(3)5-7;/h3-20,27-28H,1-2H3;4-6H,1-3H3;/q-2;;+2/t27-,28-;;/m0../s1.
What are the key properties of (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene?
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene has a molecular weight of 739.92 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene is sourced from PubChem (CID 11061623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).