2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid

C13H16FNO5S — CID 105354779

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRUNWZEVPGFAMLK-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.29
Rot. Bonds6

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid (PubChem CID 105354779) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
PubChem CID105354779
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRUNWZEVPGFAMLK-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354601
N-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544878
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylacetamide
CID 23409059
N-(4-fluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940880
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
2-[[2-(4-fluoroanilino)-2-oxoethyl]-(3-methylbutan-2-yl)amino]-N-(4-fluorophenyl)acetamide
CID 17430347
2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354520
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
N'-(4-fluorophenyl)propanediamide
CID 18174009
2-[butan-2-yl-[2-(4-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60832948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid (CID 105354779) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The InChIKey is RUNWZEVPGFAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 105354779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).