2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid

C12H16FNO4S — CID 68897693

IUPAC2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
SMILESCCCC(C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-3-4-11(12(15)16)14(19(2,17)18)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,15,16)
InChIKeyZVMSNBWRGFKRDG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.85
Rot. Bonds6

About 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid

2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid (PubChem CID 68897693) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
PubChem CID68897693
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
SMILESCCCC(C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-3-4-11(12(15)16)14(19(2,17)18)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,15,16)
InChIKeyZVMSNBWRGFKRDG-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
(2R)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556948
(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556939
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100557740
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
CID 124746692
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125077655
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid (CID 68897693) is 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid is CCCC(C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid?
The InChIKey is ZVMSNBWRGFKRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-4-11(12(15)16)14(19(2,17)18)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid?
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid is sourced from PubChem (CID 68897693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).