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

C14H13ClFNO6S — CID 140834428

IUPAC[5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(C)(=O)=O)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H13ClFNO6S/c1-7(18)22-11-12(19)14(2,23-13(11)17-24(3,20)21)8-4-5-9(15)10(16)6-8/h4-6,17H,1-3H3
InChIKeyWNXBXLGIXSOZQO-UHFFFAOYSA-N
MW377.78 g/mol
LogP1.58
Rot. Bonds4

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

[5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834428) has the molecular formula C14H13ClFNO6S and a molecular weight of 377.78 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834428
Molecular FormulaC14H13ClFNO6S
Molecular Weight377.78 g/mol
Exact Mass377.01
IUPAC Name[5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NS(C)(=O)=O)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H13ClFNO6S/c1-7(18)22-11-12(19)14(2,23-13(11)17-24(3,20)21)8-4-5-9(15)10(16)6-8/h4-6,17H,1-3H3
InChIKeyWNXBXLGIXSOZQO-UHFFFAOYSA-N
XLogP1.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (3-fluorophenyl)methanesulfonate
CID 73504550
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (2-fluorophenyl)methanesulfonate
CID 73504551
2-(4-chlorophenyl)-4-[[4-fluorophenylmethylsulfonyl]oxy]-5-amino-3(2H)-furanone
CID 73504552
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (2,6-difluorophenyl)methanesulfonate
CID 73504993
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (3,4-difluorophenyl)methanesulfonate
CID 73504997
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (2,3-difluorophenyl)methanesulfonate
CID 73505202
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (2,4-difluorophenyl)methanesulfonate
CID 73505203
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (3,5-difluorophenyl)methanesulfonate
CID 73505204
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] (2,5-difluorophenyl)methanesulfonate
CID 73505205
[2-Amino-5-(4-chloro-3-fluorophenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
CID 73507123
[2-Amino-5-(4-chloro-2-fluorophenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
CID 73507341
[2-Amino-5-(2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080222

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834428) is [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NS(C)(=O)=O)OC(C)(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is WNXBXLGIXSOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO6S/c1-7(18)22-11-12(19)14(2,23-13(11)17-24(3,20)21)8-4-5-9(15)10(16)6-8/h4-6,17H,1-3H3.
What are the key properties of [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 377.78 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-fluorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).