5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid

C12H14FNO5S — CID 60708181

IUPAC5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H14FNO5S/c1-20(18,19)8-5-6-9(13)10(7-8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyWRDIGDAQGTXFFB-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.42
Rot. Bonds6

About 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid

5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid (PubChem CID 60708181) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
PubChem CID60708181
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H14FNO5S/c1-20(18,19)8-5-6-9(13)10(7-8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyWRDIGDAQGTXFFB-UHFFFAOYSA-N
XLogP1.42
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
CID 62964722
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
5-[4-fluoro-3-(methanesulfonamido)anilino]-5-oxopentanoic acid
CID 60941392
5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
CID 103584588
N-[4-(2-fluoro-5-methylsulfonylanilino)-4-oxobutyl]furan-2-carboxamide
CID 31931206
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide
CID 81422923

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid (CID 60708181) is 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid is CS(=O)(=O)c1ccc(F)c(NC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid?
The InChIKey is WRDIGDAQGTXFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-20(18,19)8-5-6-9(13)10(7-8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid?
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 60708181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).