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

C15H15ClFNO6S — CID 140834197

IUPAC[5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C15H15ClFNO6S/c1-4-25(21,22)18-14-12(23-8(2)19)13(20)15(3,24-14)9-5-6-10(16)11(17)7-9/h5-7,18H,4H2,1-3H3
InChIKeyRLRKFNOJLUZUQR-UHFFFAOYSA-N
MW391.80 g/mol
LogP1.97
Rot. Bonds5

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

[5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834197) has the molecular formula C15H15ClFNO6S and a molecular weight of 391.80 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834197
Molecular FormulaC15H15ClFNO6S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Name[5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C15H15ClFNO6S/c1-4-25(21,22)18-14-12(23-8(2)19)13(20)15(3,24-14)9-5-6-10(16)11(17)7-9/h5-7,18H,4H2,1-3H3
InChIKeyRLRKFNOJLUZUQR-UHFFFAOYSA-N
XLogP1.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 51.97
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] [4-(trifluoromethyl)phenyl]methanesulfonate
CID 73504770
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] [2-(trifluoromethyl)phenyl]methanesulfonate
CID 73504771
[2-Amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] [3-(trifluoromethyl)phenyl]methanesulfonate
CID 73504772
[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

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834197) is [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate is CCS(=O)(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is RLRKFNOJLUZUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO6S/c1-4-25(21,22)18-14-12(23-8(2)19)13(20)15(3,24-14)9-5-6-10(16)11(17)7-9/h5-7,18H,4H2,1-3H3.
What are the key properties of [5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chloro-3-fluorophenyl)-2-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 391.80 g/mol, XLogP of 1.97, 5 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-(ethylsulfonylamino)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).