N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene

C34H42N2O2RuS — CID 87738604

IUPACN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1C.Cc1cc(C)cc(C)c1.[Ru]
InChIInChI=1S/C25H30N2O2S.C9H12.Ru/c1-16-17(2)19(4)25(20(5)18(16)3)30(28,29)27-24(22-14-10-7-11-15-22)23(26)21-12-8-6-9-13-21;1-7-4-8(2)6-9(3)5-7;/h6-15,23-24,27H,26H2,1-5H3;4-6H,1-3H3;/t23-,24-;;/m0../s1
InChIKeyGJWQPFMACGUPCE-WLKYSPGFSA-N
MW643.86 g/mol
LogP7.56
Rot. Bonds6

About N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene (PubChem CID 87738604) has the molecular formula C34H42N2O2RuS and a molecular weight of 643.86 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
PubChem CID87738604
Molecular FormulaC34H42N2O2RuS
Molecular Weight643.86 g/mol
Exact Mass644.20
IUPAC NameN-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1C.Cc1cc(C)cc(C)c1.[Ru]
InChIInChI=1S/C25H30N2O2S.C9H12.Ru/c1-16-17(2)19(4)25(20(5)18(16)3)30(28,29)27-24(22-14-10-7-11-15-22)23(26)21-12-8-6-9-13-21;1-7-4-8(2)6-9(3)5-7;/h6-15,23-24,27H,26H2,1-5H3;4-6H,1-3H3;/t23-,24-;;/m0../s1
InChIKeyGJWQPFMACGUPCE-WLKYSPGFSA-N
XLogP7.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
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)-3,5-dimethylbenzenesulfonamide
CID 23020097
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]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide;ruthenium(1+);1,3,5-trimethylbenzene;chloride
CID 71744476
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-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
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]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?
The IUPAC name of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene (CID 87738604) is N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene.
What is the SMILES notation for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?
The canonical SMILES for N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene is Cc1c(C)c(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C)c1C.Cc1cc(C)cc(C)c1.[Ru].
What is the InChIKey of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?
The InChIKey is GJWQPFMACGUPCE-WLKYSPGFSA-N. The full InChI is InChI=1S/C25H30N2O2S.C9H12.Ru/c1-16-17(2)19(4)25(20(5)18(16)3)30(28,29)27-24(22-14-10-7-11-15-22)23(26)21-12-8-6-9-13-21;1-7-4-8(2)6-9(3)5-7;/h6-15,23-24,27H,26H2,1-5H3;4-6H,1-3H3;/t23-,24-;;/m0../s1.
What are the key properties of N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene has a molecular weight of 643.86 g/mol, XLogP of 7.56, 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]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene is sourced from PubChem (CID 87738604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).