2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide

C21H25FN2O3S — CID 55920006

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-15(28-14-20(25)24-18-9-7-17(22)8-10-18)21(26)23-13-3-4-16-5-11-19(27-2)12-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySHZNQAMFHAPQTH-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.64
Rot. Bonds10

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide (PubChem CID 55920006) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
PubChem CID55920006
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-15(28-14-20(25)24-18-9-7-17(22)8-10-18)21(26)23-13-3-4-16-5-11-19(27-2)12-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySHZNQAMFHAPQTH-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 40626081
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
CID 3359591
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
CID 55709223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide (CID 55920006) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide is COc1ccc(CCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide?
The InChIKey is SHZNQAMFHAPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15(28-14-20(25)24-18-9-7-17(22)8-10-18)21(26)23-13-3-4-16-5-11-19(27-2)12-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide is sourced from PubChem (CID 55920006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).