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

C16H21BrClNO5SSi — CID 90081146

IUPAC3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C16H21BrClNO5SSi/c1-26(2,3)24-15-13(20)14(11-6-4-7-12(18)10-11)23-16(15)19-25(21,22)9-5-8-17/h4,6-7,10,19-20H,5,8-9H2,1-3H3
InChIKeyABHBTGPJLSNHCM-UHFFFAOYSA-N
MW482.86 g/mol
LogP5.05
Rot. Bonds8

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

3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (PubChem CID 90081146) has the molecular formula C16H21BrClNO5SSi and a molecular weight of 482.86 g/mol. Its IUPAC name is 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
PubChem CID90081146
Molecular FormulaC16H21BrClNO5SSi
Molecular Weight482.86 g/mol
Exact Mass480.98
IUPAC Name3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C16H21BrClNO5SSi/c1-26(2,3)24-15-13(20)14(11-6-4-7-12(18)10-11)23-16(15)19-25(21,22)9-5-8-17/h4,6-7,10,19-20H,5,8-9H2,1-3H3
InChIKeyABHBTGPJLSNHCM-UHFFFAOYSA-N
XLogP5.05
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.86
LogP ≤ 55.05
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-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (CID 90081146) is 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is C[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2cccc(Cl)c2)c1O.
What is the InChIKey of 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The InChIKey is ABHBTGPJLSNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO5SSi/c1-26(2,3)24-15-13(20)14(11-6-4-7-12(18)10-11)23-16(15)19-25(21,22)9-5-8-17/h4,6-7,10,19-20H,5,8-9H2,1-3H3.
What are the key properties of 3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide has a molecular weight of 482.86 g/mol, XLogP of 5.05, 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-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 90081146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).