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

C15H20FNO3S — CID 105353735

IUPAC2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCCN(C(=O)CSC(C(=O)O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-4-17(12-7-5-11(16)6-8-12)13(18)9-21-14(10(2)3)15(19)20/h5-8,10,14H,4,9H2,1-3H3,(H,19,20)
InChIKeyFBRWGXXQZYCQKA-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.02
Rot. Bonds7

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

2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353735) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353735
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCCN(C(=O)CSC(C(=O)O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-4-17(12-7-5-11(16)6-8-12)13(18)9-21-14(10(2)3)15(19)20/h5-8,10,14H,4,9H2,1-3H3,(H,19,20)
InChIKeyFBRWGXXQZYCQKA-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138051
N-ethyl-N-(4-fluorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 66137274
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
2-[[ethyl-(4-fluorophenyl)carbamoyl]-methylamino]propanoic acid
CID 62639237
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 86906521
2-[[[ethyl-(4-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222194
N-ethyl-N-(4-fluorophenyl)-3,3-dimethylbutanamide
CID 78806080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353735) is 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CCN(C(=O)CSC(C(=O)O)C(C)C)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is FBRWGXXQZYCQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-4-17(12-7-5-11(16)6-8-12)13(18)9-21-14(10(2)3)15(19)20/h5-8,10,14H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).