[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C19H18F2N2O4S — CID 8821822

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H18F2N2O4S/c1-12(24)22-13-2-4-14(5-3-13)23-18(25)11-27-19(26)8-9-28-15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyGSUMCARDFZOIHT-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.59
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8821822) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8821822
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H18F2N2O4S/c1-12(24)22-13-2-4-14(5-3-13)23-18(25)11-27-19(26)8-9-28-15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyGSUMCARDFZOIHT-UHFFFAOYSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821620
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7762079
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822369
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821591
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8821822) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is GSUMCARDFZOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-12(24)22-13-2-4-14(5-3-13)23-18(25)11-27-19(26)8-9-28-15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 408.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).