5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid

C13H16FNO5S — CID 62964722

IUPAC5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-8(6-13(17)18)5-12(16)15-11-7-9(21(2,19)20)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYWFQBZVINHKFEG-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.67
Rot. Bonds6

About 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid

5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62964722) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62964722
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-8(6-13(17)18)5-12(16)15-11-7-9(21(2,19)20)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYWFQBZVINHKFEG-UHFFFAOYSA-N
XLogP1.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
N-(2-fluoro-5-sulfamoylphenyl)-3-methylpentanamide
CID 114876358
N-(2-fluoro-5-methylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 33006391
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238
2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
CID 97059230
N-(2-fluoro-5-methylsulfonylphenyl)-2-(2-propan-2-ylimidazol-1-yl)acetamide
CID 75500271
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid (CID 62964722) is 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is YWFQBZVINHKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(6-13(17)18)5-12(16)15-11-7-9(21(2,19)20)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid?
5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.67, 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)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).