[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C18H18FNO3S — CID 8856195

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-2-8-16(9-3-13)24-11-10-18(22)23-12-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyRSACZGKKFWKGHJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.80
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8856195) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8856195
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-2-8-16(9-3-13)24-11-10-18(22)23-12-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyRSACZGKKFWKGHJ-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7762079
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 18282994
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
CID 51179263
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8856195) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is RSACZGKKFWKGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-13-2-8-16(9-3-13)24-11-10-18(22)23-12-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 347.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).