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

C30H33ClN2O2RuS — CID 161117073

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

N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene (PubChem CID 161117073) has the molecular formula C30H33ClN2O2RuS and a molecular weight of 622.20 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
• PubChem CID: 161117073
• Molecular Formula: C30H33ClN2O2RuS
• Molecular Weight: 622.20 g/mol
• Exact Mass: 622.10
• IUPAC Name: N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
• SMILES: Cc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)N[C@](Cl)(c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru]
• InChI: InChI=1S/C21H21ClN2O2S.C9H12.Ru/c1-16-12-14-19(15-13-16)27(25,26)24-21(22,18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;/h2-15,20,24H,23H2,1H3;4-6H,1-3H3;/t20-,21+;;/m0../s1
• InChIKey: UKLNQYVYGKUVFY-DDZPGPNZSA-N
• XLogP: 6.67
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.20
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?

The IUPAC name of N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene (CID 161117073) is N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene.

What is the SMILES notation for N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?

The canonical SMILES for N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.Cc1ccc(S(=O)(=O)N[C@](Cl)(c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru].

What is the InChIKey of N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?

The InChIKey is UKLNQYVYGKUVFY-DDZPGPNZSA-N. The full InChI is InChI=1S/C21H21ClN2O2S.C9H12.Ru/c1-16-12-14-19(15-13-16)27(25,26)24-21(22,18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;/h2-15,20,24H,23H2,1H3;4-6H,1-3H3;/t20-,21+;;/m0../s1.

What are the key properties of N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene?

N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene has a molecular weight of 622.20 g/mol, XLogP of 6.67, 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-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene is sourced from PubChem (CID 161117073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).