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

C16H17BrClNO6S — CID 118262112

IUPAC[2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H17BrClNO6S/c1-10(20)24-13-14(21)16(2,11-4-6-12(18)7-5-11)25-15(13)19-26(22,23)9-3-8-17/h4-7,19H,3,8-9H2,1-2H3
InChIKeyNLJSNBQQBKXKGO-UHFFFAOYSA-N
MW466.74 g/mol
LogP2.59
Rot. Bonds7

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

[2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 118262112) has the molecular formula C16H17BrClNO6S and a molecular weight of 466.74 g/mol. Its IUPAC name is [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID118262112
Molecular FormulaC16H17BrClNO6S
Molecular Weight466.74 g/mol
Exact Mass464.96
IUPAC Name[2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H17BrClNO6S/c1-10(20)24-13-14(21)16(2,11-4-6-12(18)7-5-11)25-15(13)19-26(22,23)9-3-8-17/h4-7,19H,3,8-9H2,1-2H3
InChIKeyNLJSNBQQBKXKGO-UHFFFAOYSA-N
XLogP2.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-Bromopropylsulfonylamino)-5-(5-chloro-2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 132139331
[2-(Benzenesulfonamido)-5-(2-chloro-4-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 132139367
[5-(4-Chloro-2-fluorophenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140278497
[5-(4-Chloro-3-fluorophenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140278530
N-[5-(3-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833582
[2-(3-Bromopropylsulfonylamino)-5-(2-chloro-6-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833595
N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833597
[2-(3-Bromopropylsulfonylamino)-5-(2,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833630
[5-(2-Chloro-5-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833631
N-[5-(5-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]ethanesulfonamide
CID 140833651
[2-(Benzenesulfonamido)-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833687
[5-(2-Chloro-4-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833701

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 118262112) is [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NS(=O)(=O)CCCBr)OC(C)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is NLJSNBQQBKXKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO6S/c1-10(20)24-13-14(21)16(2,11-4-6-12(18)7-5-11)25-15(13)19-26(22,23)9-3-8-17/h4-7,19H,3,8-9H2,1-2H3.
What are the key properties of [2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(3-bromopropylsulfonylamino)-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 466.74 g/mol, XLogP of 2.59, 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-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 118262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).