[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C21H22FNO4S — CID 7489309

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C21H22FNO4S/c1-15(24)23-12-4-5-16-8-10-17(11-9-16)19(25)13-27-21(26)14-28-20-7-3-2-6-18(20)22/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyGWAFEZCCCKPPAU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.41
Rot. Bonds10

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7489309) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7489309
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C21H22FNO4S/c1-15(24)23-12-4-5-16-8-10-17(11-9-16)19(25)13-27-21(26)14-28-20-7-3-2-6-18(20)22/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyGWAFEZCCCKPPAU-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676191
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 43030429
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 9484211
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 46818316
[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
CID 5186490
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7489309) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is CC(=O)NCCCc1ccc(C(=O)COC(=O)CSc2ccccc2F)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is GWAFEZCCCKPPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-15(24)23-12-4-5-16-8-10-17(11-9-16)19(25)13-27-21(26)14-28-20-7-3-2-6-18(20)22/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 403.48 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7489309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).