4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide

C25H37NO3SSi — CID 11282585

About 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 11282585) has the molecular formula C25H37NO3SSi and a molecular weight of 459.73 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide
• PubChem CID: 11282585
• Molecular Formula: C25H37NO3SSi
• Molecular Weight: 459.73 g/mol
• Exact Mass: 459.23
• IUPAC Name: 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide
• SMILES: C#CCN(C/C=C/CO[Si](/C=C/C(=C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H37NO3SSi/c1-9-17-26(30(27,28)25-14-12-24(8)13-15-25)18-10-11-19-29-31(22(4)5,23(6)7)20-16-21(2)3/h1,10-16,20,22-23H,2,17-19H2,3-8H3/b11-10+,20-16+
• InChIKey: GFXUMOYIJALJAP-CMHBETPVSA-N
• XLogP: 5.63
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?

The IUPAC name of 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide (CID 11282585) is 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?

The canonical SMILES for 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN(C/C=C/CO[Si](/C=C/C(=C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?

The InChIKey is GFXUMOYIJALJAP-CMHBETPVSA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-9-17-26(30(27,28)25-14-12-24(8)13-15-25)18-10-11-19-29-31(22(4)5,23(6)7)20-16-21(2)3/h1,10-16,20,22-23H,2,17-19H2,3-8H3/b11-10+,20-16+.

What are the key properties of 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?

4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 459.73 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 11282585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).