N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide

C34H46BrNO4SSi — CID 11767565

About N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide

N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide (PubChem CID 11767565) has the molecular formula C34H46BrNO4SSi and a molecular weight of 672.80 g/mol. Its IUPAC name is N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide
• PubChem CID: 11767565
• Molecular Formula: C34H46BrNO4SSi
• Molecular Weight: 672.80 g/mol
• Exact Mass: 671.21
• IUPAC Name: N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide
• SMILES: CC(C)(C)[Si](OCC(NS(=O)(=O)c1ccccc1)C(=O)CCCCCCCCCBr)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H46BrNO4SSi/c1-34(2,3)42(30-22-14-10-15-23-30,31-24-16-11-17-25-31)40-28-32(36-41(38,39)29-20-12-9-13-21-29)33(37)26-18-7-5-4-6-8-19-27-35/h9-17,20-25,32,36H,4-8,18-19,26-28H2,1-3H3
• InChIKey: LIJDMBVKSYVBGL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide?

The IUPAC name of N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide (CID 11767565) is N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide.

What is the SMILES notation for N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide?

The canonical SMILES for N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide is CC(C)(C)[Si](OCC(NS(=O)(=O)c1ccccc1)C(=O)CCCCCCCCCBr)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide?

The InChIKey is LIJDMBVKSYVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46BrNO4SSi/c1-34(2,3)42(30-22-14-10-15-23-30,31-24-16-11-17-25-31)40-28-32(36-41(38,39)29-20-12-9-13-21-29)33(37)26-18-7-5-4-6-8-19-27-35/h9-17,20-25,32,36H,4-8,18-19,26-28H2,1-3H3.

What are the key properties of N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide?

N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide has a molecular weight of 672.80 g/mol, XLogP of 6.99, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide is sourced from PubChem (CID 11767565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).