3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide

C16H20BrCl2NO5SSi — CID 90080857

IUPAC3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-15-13(21)14(11-6-5-10(18)9-12(11)19)24-16(15)20-26(22,23)8-4-7-17/h5-6,9,20-21H,4,7-8H2,1-3H3
InChIKeySWYLPAJRNPNBRE-UHFFFAOYSA-N
MW517.30 g/mol
LogP5.70
Rot. Bonds8

About 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide

3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (PubChem CID 90080857) has the molecular formula C16H20BrCl2NO5SSi and a molecular weight of 517.30 g/mol. Its IUPAC name is 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
PubChem CID90080857
Molecular FormulaC16H20BrCl2NO5SSi
Molecular Weight517.30 g/mol
Exact Mass514.94
IUPAC Name3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-15-13(21)14(11-6-5-10(18)9-12(11)19)24-16(15)20-26(22,23)8-4-7-17/h5-6,9,20-21H,4,7-8H2,1-3H3
InChIKeySWYLPAJRNPNBRE-UHFFFAOYSA-N
XLogP5.70
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.30
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (CID 90080857) is 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is C[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The InChIKey is SWYLPAJRNPNBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrCl2NO5SSi/c1-27(2,3)25-15-13(21)14(11-6-5-10(18)9-12(11)19)24-16(15)20-26(22,23)8-4-7-17/h5-6,9,20-21H,4,7-8H2,1-3H3.
What are the key properties of 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide has a molecular weight of 517.30 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2,4-dichlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 90080857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).