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

C33H40N2O2RuS — CID 87738223

IUPACN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C(C)C)cc1.[Ru]
InChIInChI=1S/C23H26N2O2S.C10H14.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;1-8(2)10-6-4-9(3)5-7-10;/h4-15,21-22,25H,24H2,1-3H3;4-8H,1-3H3;/t21-,22-;;/m0../s1
InChIKeyGRPVPEZPBVTKIX-IXOXMDGESA-N
MW629.83 g/mol
LogP7.45
Rot. Bonds7

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

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium (PubChem CID 87738223) has the molecular formula C33H40N2O2RuS and a molecular weight of 629.83 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
PubChem CID87738223
Molecular FormulaC33H40N2O2RuS
Molecular Weight629.83 g/mol
Exact Mass630.19
IUPAC NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C(C)C)cc1.[Ru]
InChIInChI=1S/C23H26N2O2S.C10H14.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;1-8(2)10-6-4-9(3)5-7-10;/h4-15,21-22,25H,24H2,1-3H3;4-8H,1-3H3;/t21-,22-;;/m0../s1
InChIKeyGRPVPEZPBVTKIX-IXOXMDGESA-N
XLogP7.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride
CID 71744443
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
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
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium (CID 87738223) is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium.
What is the SMILES notation for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The canonical SMILES for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium is Cc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1.Cc1ccc(C(C)C)cc1.[Ru].
What is the InChIKey of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The InChIKey is GRPVPEZPBVTKIX-IXOXMDGESA-N. The full InChI is InChI=1S/C23H26N2O2S.C10H14.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;1-8(2)10-6-4-9(3)5-7-10;/h4-15,21-22,25H,24H2,1-3H3;4-8H,1-3H3;/t21-,22-;;/m0../s1.
What are the key properties of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium has a molecular weight of 629.83 g/mol, XLogP of 7.45, 7 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;1-methyl-4-propan-2-ylbenzene;ruthenium is sourced from PubChem (CID 87738223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).