3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide

C16H20BrClFNO5SSi — CID 90082039

IUPAC3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2c(F)cccc2Cl)c1O
InChIInChI=1S/C16H20BrClFNO5SSi/c1-27(2,3)25-15-13(21)14(12-10(18)6-4-7-11(12)19)24-16(15)20-26(22,23)9-5-8-17/h4,6-7,20-21H,5,8-9H2,1-3H3
InChIKeyPFEDKCWWEPOINZ-UHFFFAOYSA-N
MW500.85 g/mol
LogP5.19
Rot. Bonds8

About 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide

3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (PubChem CID 90082039) has the molecular formula C16H20BrClFNO5SSi and a molecular weight of 500.85 g/mol. Its IUPAC name is 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
PubChem CID90082039
Molecular FormulaC16H20BrClFNO5SSi
Molecular Weight500.85 g/mol
Exact Mass498.97
IUPAC Name3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
SMILESC[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2c(F)cccc2Cl)c1O
InChIInChI=1S/C16H20BrClFNO5SSi/c1-27(2,3)25-15-13(21)14(12-10(18)6-4-7-11(12)19)24-16(15)20-26(22,23)9-5-8-17/h4,6-7,20-21H,5,8-9H2,1-3H3
InChIKeyPFEDKCWWEPOINZ-UHFFFAOYSA-N
XLogP5.19
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 55.19
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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Related Compounds

3-bromo-N-[5-(3-chlorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide
CID 90081146
3-bromo-N-(4-hydroxy-5-quinolin-2-yl-3-trimethylsilyloxyfuran-2-yl)propane-1-sulfonamide
CID 136631412
[2-(benzenesulfonamido)-5-(2-chloro-6-fluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90081966
3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
CID 140834381
N-[5-(2,6-difluorophenyl)-3,4-dihydroxyfuran-2-yl]acetamide
CID 90081502
4-amino-N-(2-chloro-6-fluorophenyl)butane-1-sulfonamide
CID 106083654
N-(2-chloro-6-fluorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114142281
[2-(benzenesulfonamido)-5-(3-chloro-2-fluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90081582
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
N-(2-bromo-6-fluorophenyl)-3-chloropropane-1-sulfonamide
CID 107602659
3-bromo-N-phenylpropane-1-sulfonamide
CID 118418114
bromomethyl-[(2-chloro-6-fluorophenyl)methoxy]-dimethylsilane
CID 91735266

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide (CID 90082039) is 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is C[Si](C)(C)Oc1c(NS(=O)(=O)CCCBr)oc(-c2c(F)cccc2Cl)c1O.
What is the InChIKey of 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
The InChIKey is PFEDKCWWEPOINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClFNO5SSi/c1-27(2,3)25-15-13(21)14(12-10(18)6-4-7-11(12)19)24-16(15)20-26(22,23)9-5-8-17/h4,6-7,20-21H,5,8-9H2,1-3H3.
What are the key properties of 3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide?
3-bromo-N-[5-(2-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide has a molecular weight of 500.85 g/mol, XLogP of 5.19, 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-chloro-6-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 90082039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).