[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C19H15ClFNO6S — CID 140833926

IUPAC[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C19H15ClFNO6S/c1-11(23)27-16-17(24)19(2,12-8-9-14(20)15(21)10-12)28-18(16)22-29(25,26)13-6-4-3-5-7-13/h3-10,22H,1-2H3
InChIKeyUJRFVEDHPYBRCQ-UHFFFAOYSA-N
MW439.85 g/mol
LogP3.00
Rot. Bonds5

About [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833926) has the molecular formula C19H15ClFNO6S and a molecular weight of 439.85 g/mol. Its IUPAC name is [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833926
Molecular FormulaC19H15ClFNO6S
Molecular Weight439.85 g/mol
Exact Mass439.03
IUPAC Name[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C19H15ClFNO6S/c1-11(23)27-16-17(24)19(2,12-8-9-14(20)15(21)10-12)28-18(16)22-29(25,26)13-6-4-3-5-7-13/h3-10,22H,1-2H3
InChIKeyUJRFVEDHPYBRCQ-UHFFFAOYSA-N
XLogP3.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833926) is [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NS(=O)(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is UJRFVEDHPYBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO6S/c1-11(23)27-16-17(24)19(2,12-8-9-14(20)15(21)10-12)28-18(16)22-29(25,26)13-6-4-3-5-7-13/h3-10,22H,1-2H3.
What are the key properties of [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 439.85 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonamido)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).