2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide

C28H31BrN2O3SSi — CID 58512850

IUPAC2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2nc(CBr)ccc12
InChIInChI=1S/C28H31BrN2O3SSi/c1-28(2,3)36(22-12-8-6-9-13-22,23-14-10-7-11-15-23)34-25-18-19-26(35(32,33)31(4)5)24-17-16-21(20-29)30-27(24)25/h6-19H,20H2,1-5H3
InChIKeyOEIZRTQULYVKLF-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.32
Rot. Bonds7

About 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide

2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide (PubChem CID 58512850) has the molecular formula C28H31BrN2O3SSi and a molecular weight of 583.62 g/mol. Its IUPAC name is 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide.

Molecular Properties

Compound Name2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide
PubChem CID58512850
Molecular FormulaC28H31BrN2O3SSi
Molecular Weight583.62 g/mol
Exact Mass582.10
IUPAC Name2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2nc(CBr)ccc12
InChIInChI=1S/C28H31BrN2O3SSi/c1-28(2,3)36(22-12-8-6-9-13-22,23-14-10-7-11-15-23)34-25-18-19-26(35(32,33)31(4)5)24-17-16-21(20-29)30-27(24)25/h6-19H,20H2,1-5H3
InChIKeyOEIZRTQULYVKLF-UHFFFAOYSA-N
XLogP5.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide?
The IUPAC name of 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide (CID 58512850) is 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide.
What is the SMILES notation for 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide?
The canonical SMILES for 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide is CN(C)S(=O)(=O)c1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2nc(CBr)ccc12.
What is the InChIKey of 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide?
The InChIKey is OEIZRTQULYVKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3SSi/c1-28(2,3)36(22-12-8-6-9-13-22,23-14-10-7-11-15-23)34-25-18-19-26(35(32,33)31(4)5)24-17-16-21(20-29)30-27(24)25/h6-19H,20H2,1-5H3.
What are the key properties of 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide?
2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide has a molecular weight of 583.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-8-[tert-butyl(diphenyl)silyl]oxy-N,N-dimethylquinoline-5-sulfonamide is sourced from PubChem (CID 58512850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).