N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene

C30H34N2O2RuS — CID 87738229

IUPACN-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru]
InChIInChI=1S/C21H22N2O2S.C9H12.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;1-7-4-5-8(2)9(3)6-7;/h2-15,20-21,23H,22H2,1H3;4-6H,1-3H3;/t20-,21-;;/m0../s1
InChIKeyNMHMXEDFXNJYKL-HRIAXCGHSA-N
MW587.75 g/mol
LogP6.32
Rot. Bonds6

About N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene (PubChem CID 87738229) has the molecular formula C30H34N2O2RuS and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
PubChem CID87738229
Molecular FormulaC30H34N2O2RuS
Molecular Weight587.75 g/mol
Exact Mass588.14
IUPAC NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru]
InChIInChI=1S/C21H22N2O2S.C9H12.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;1-7-4-5-8(2)9(3)6-7;/h2-15,20-21,23H,22H2,1H3;4-6H,1-3H3;/t20-,21-;;/m0../s1
InChIKeyNMHMXEDFXNJYKL-HRIAXCGHSA-N
XLogP6.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene with MolForge

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Related Compounds

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738343
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738686
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
CID 58915462
4-amino-N-[(1S,2S)-2-amino-1,2-diphenylethyl]benzenesulfonamide
CID 89035973
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
CID 122371745

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene (CID 87738229) is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene.
What is the SMILES notation for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The canonical SMILES for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene is Cc1ccc(C)c(C)c1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru].
What is the InChIKey of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The InChIKey is NMHMXEDFXNJYKL-HRIAXCGHSA-N. The full InChI is InChI=1S/C21H22N2O2S.C9H12.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;1-7-4-5-8(2)9(3)6-7;/h2-15,20-21,23H,22H2,1H3;4-6H,1-3H3;/t20-,21-;;/m0../s1.
What are the key properties of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene has a molecular weight of 587.75 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene is sourced from PubChem (CID 87738229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).