(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate

C17H16FNO3S — CID 7651113

IUPAC(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C17H16FNO3S/c18-13-6-8-15(9-7-13)23-11-10-17(21)22-12-16(20)19-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyRFDMLAANWULZKE-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.49
Rot. Bonds7

About (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate

(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7651113) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7651113
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C17H16FNO3S/c18-13-6-8-15(9-7-13)23-11-10-17(21)22-12-16(20)19-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyRFDMLAANWULZKE-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7762079
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651134
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 30068362
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate (CID 7651113) is (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is RFDMLAANWULZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c18-13-6-8-15(9-7-13)23-11-10-17(21)22-12-16(20)19-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20).
What are the key properties of (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate?
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 333.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7651113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).