N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene

C32H38N2O2RuS — CID 87738343

IUPACN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C)c(C)c1.[Ru]
InChIInChI=1S/C23H26N2O2S.C9H12.Ru/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-22(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-7-4-5-8(2)9(3)6-7;/h4-15,21-22,25H,24H2,1-3H3;4-6H,1-3H3;/t21-,22-;;/m0../s1
InChIKeyWCRNQYLELBQPMV-IXOXMDGESA-N
MW615.81 g/mol
LogP6.94
Rot. Bonds6

About N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene (PubChem CID 87738343) has the molecular formula C32H38N2O2RuS and a molecular weight of 615.81 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
PubChem CID87738343
Molecular FormulaC32H38N2O2RuS
Molecular Weight615.81 g/mol
Exact Mass616.17
IUPAC NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C)c(C)c1.[Ru]
InChIInChI=1S/C23H26N2O2S.C9H12.Ru/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-22(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-7-4-5-8(2)9(3)6-7;/h4-15,21-22,25H,24H2,1-3H3;4-6H,1-3H3;/t21-,22-;;/m0../s1
InChIKeyWCRNQYLELBQPMV-IXOXMDGESA-N
XLogP6.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738686
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;1,2,3,4,5-pentamethylbenzene;ruthenium
CID 87738721
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide;ruthenium(1+);1,3,5-trimethylbenzene;chloride
CID 71744476

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene (CID 87738343) is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene.
What is the SMILES notation for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The canonical SMILES for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C)c(C)c1.[Ru].
What is the InChIKey of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
The InChIKey is WCRNQYLELBQPMV-IXOXMDGESA-N. The full InChI is InChI=1S/C23H26N2O2S.C9H12.Ru/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-22(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-7-4-5-8(2)9(3)6-7;/h4-15,21-22,25H,24H2,1-3H3;4-6H,1-3H3;/t21-,22-;;/m0../s1.
What are the key properties of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene?
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene has a molecular weight of 615.81 g/mol, XLogP of 6.94, 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]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene is sourced from PubChem (CID 87738343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).