[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C16H16BrF2NO6S — CID 140833630

IUPAC[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H16BrF2NO6S/c1-9(21)25-13-14(22)16(2,11-8-10(18)4-5-12(11)19)26-15(13)20-27(23,24)7-3-6-17/h4-5,8,20H,3,6-7H2,1-2H3
InChIKeyDGNYLBAOSLYGAO-UHFFFAOYSA-N
MW468.27 g/mol
LogP2.22
Rot. Bonds7

About [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833630) has the molecular formula C16H16BrF2NO6S and a molecular weight of 468.27 g/mol. Its IUPAC name is [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833630
Molecular FormulaC16H16BrF2NO6S
Molecular Weight468.27 g/mol
Exact Mass466.98
IUPAC Name[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H16BrF2NO6S/c1-9(21)25-13-14(22)16(2,11-8-10(18)4-5-12(11)19)26-15(13)20-27(23,24)7-3-6-17/h4-5,8,20H,3,6-7H2,1-2H3
InChIKeyDGNYLBAOSLYGAO-UHFFFAOYSA-N
XLogP2.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833630) is [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2cc(F)ccc2F)C1=O.
What is the InChIKey of [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is DGNYLBAOSLYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO6S/c1-9(21)25-13-14(22)16(2,11-8-10(18)4-5-12(11)19)26-15(13)20-27(23,24)7-3-6-17/h4-5,8,20H,3,6-7H2,1-2H3.
What are the key properties of [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 468.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).