[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene

C30H33ClN2O2RuS+ — CID 155885036

IUPAC[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1.Cl[Ru+2]
InChIInChI=1S/C21H21N2O2S.C9H12.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;;/h2-15,20-21H,22H2,1H3;4-6H,1-3H3;1H;/q-1;;;+3/p-1/t20-,21-;;;/m1.../s1
InChIKeyXZNLKLWFJDFHGZ-AGEKDOICSA-M
MW622.20 g/mol
LogP7.80
Rot. Bonds6

About [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene

[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene (PubChem CID 155885036) has the molecular formula C30H33ClN2O2RuS+ and a molecular weight of 622.20 g/mol. Its IUPAC name is [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene.

Molecular Properties

Compound Name[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
PubChem CID155885036
Molecular FormulaC30H33ClN2O2RuS+
Molecular Weight622.20 g/mol
Exact Mass622.10
IUPAC Name[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1.Cl[Ru+2]
InChIInChI=1S/C21H21N2O2S.C9H12.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;;/h2-15,20-21H,22H2,1H3;4-6H,1-3H3;1H;/q-1;;;+3/p-1/t20-,21-;;;/m1.../s1
InChIKeyXZNLKLWFJDFHGZ-AGEKDOICSA-M
XLogP7.80
TPSA74.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
[(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(2+);1-methyl-4-propan-2-ylbenzene
CID 170923621
CID 176507833
CID 176507833
[(1R,2R)-2-amino-1,2-diphenylethyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene
CID 71310796
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
(2-amino-1,2-diphenylethyl)-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);chloride
CID 78076214
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841386
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
(2-azanidyl-1,2-diphenylethyl)-(4-fluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841387
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)
CID 164887101
(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
CID 10671635
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene?
The IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene (CID 155885036) is [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene.
What is the SMILES notation for [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene?
The canonical SMILES for [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1.Cl[Ru+2].
What is the InChIKey of [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene?
The InChIKey is XZNLKLWFJDFHGZ-AGEKDOICSA-M. The full InChI is InChI=1S/C21H21N2O2S.C9H12.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;;/h2-15,20-21H,22H2,1H3;4-6H,1-3H3;1H;/q-1;;;+3/p-1/t20-,21-;;;/m1.../s1.
What are the key properties of [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene?
[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene has a molecular weight of 622.20 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene is sourced from PubChem (CID 155885036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).