3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

C14H18FNO3S — CID 66138051

IUPAC3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(C(=O)CSC(C)CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-3-16(12-6-4-11(15)5-7-12)13(17)9-20-10(2)8-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyVHUOPQQJIFKBKV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.78
Rot. Bonds7

About 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138051) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138051
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(C(=O)CSC(C)CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-3-16(12-6-4-11(15)5-7-12)13(17)9-20-10(2)8-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyVHUOPQQJIFKBKV-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(4-fluorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 66137274
2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353735
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43092515
N-ethyl-N-(4-fluorophenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392511
2-(2,3-dihydroxypropylsulfanyl)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 79683314
N-ethyl-N-(4-fluorophenyl)-4-hydroxypentanamide
CID 79192647
N-ethyl-N-(4-fluorophenyl)-2-(propan-2-ylamino)acetamide
CID 60683040
N-ethyl-N-(4-fluorophenyl)hexanamide
CID 78806862
N-ethyl-N-(4-fluorophenyl)-3,3-dimethylbutanamide
CID 78806080
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
N-ethyl-N-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 55380115
(2S)-2-amino-N-ethyl-N-(4-fluorophenyl)propanamide;hydrochloride
CID 119271831

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 66138051) is 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is CCN(C(=O)CSC(C)CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is VHUOPQQJIFKBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-16(12-6-4-11(15)5-7-12)13(17)9-20-10(2)8-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).