3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide

C14H14BrCl2NO5S — CID 140834381

IUPAC3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
SMILESCC1(c2c(Cl)cccc2Cl)OC(NS(=O)(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C14H14BrCl2NO5S/c1-14(10-8(16)4-2-5-9(10)17)12(20)11(19)13(23-14)18-24(21,22)7-3-6-15/h2,4-5,18-19H,3,6-7H2,1H3
InChIKeyADJIUZFVGXEZRZ-UHFFFAOYSA-N
MW459.15 g/mol
LogP3.24
Rot. Bonds6

About 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide

3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide (PubChem CID 140834381) has the molecular formula C14H14BrCl2NO5S and a molecular weight of 459.15 g/mol. Its IUPAC name is 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
PubChem CID140834381
Molecular FormulaC14H14BrCl2NO5S
Molecular Weight459.15 g/mol
Exact Mass456.92
IUPAC Name3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
SMILESCC1(c2c(Cl)cccc2Cl)OC(NS(=O)(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C14H14BrCl2NO5S/c1-14(10-8(16)4-2-5-9(10)17)12(20)11(19)13(23-14)18-24(21,22)7-3-6-15/h2,4-5,18-19H,3,6-7H2,1H3
InChIKeyADJIUZFVGXEZRZ-UHFFFAOYSA-N
XLogP3.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide (CID 140834381) is 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide is CC1(c2c(Cl)cccc2Cl)OC(NS(=O)(=O)CCCBr)=C(O)C1=O.
What is the InChIKey of 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide?
The InChIKey is ADJIUZFVGXEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO5S/c1-14(10-8(16)4-2-5-9(10)17)12(20)11(19)13(23-14)18-24(21,22)7-3-6-15/h2,4-5,18-19H,3,6-7H2,1H3.
What are the key properties of 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide?
3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide has a molecular weight of 459.15 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2,6-dichlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 140834381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).