4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide

C29H45NO2SSi — CID 101214738

About 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide

4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide (PubChem CID 101214738) has the molecular formula C29H45NO2SSi and a molecular weight of 499.84 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide
• PubChem CID: 101214738
• Molecular Formula: C29H45NO2SSi
• Molecular Weight: 499.84 g/mol
• Exact Mass: 499.29
• IUPAC Name: 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide
• SMILES: C/C(=C\C(NS(=O)c1ccc(C)cc1)c1ccccc1)CCCO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C29H45NO2SSi/c1-22(2)34(23(3)4,24(5)6)32-20-12-13-26(8)21-29(27-14-10-9-11-15-27)30-33(31)28-18-16-25(7)17-19-28/h9-11,14-19,21-24,29-30H,12-13,20H2,1-8H3/b26-21+
• InChIKey: ORTXOYDDYBXIMV-YYADALCUSA-N
• XLogP: 8.27
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide?

The IUPAC name of 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide (CID 101214738) is 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide.

What is the SMILES notation for 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide?

The canonical SMILES for 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide is C/C(=C\C(NS(=O)c1ccc(C)cc1)c1ccccc1)CCCO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide?

The InChIKey is ORTXOYDDYBXIMV-YYADALCUSA-N. The full InChI is InChI=1S/C29H45NO2SSi/c1-22(2)34(23(3)4,24(5)6)32-20-12-13-26(8)21-29(27-14-10-9-11-15-27)30-33(31)28-18-16-25(7)17-19-28/h9-11,14-19,21-24,29-30H,12-13,20H2,1-8H3/b26-21+.

What are the key properties of 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide?

4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide has a molecular weight of 499.84 g/mol, XLogP of 8.27, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide is sourced from PubChem (CID 101214738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).