[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

C23H27FN2O5S — CID 42899701

IUPAC[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H27FN2O5S/c1-17(31-22(27)13-16-32(29,30)21-11-5-18(24)6-12-21)23(28)25-19-7-9-20(10-8-19)26-14-3-2-4-15-26/h5-12,17H,2-4,13-16H2,1H3,(H,25,28)
InChIKeyPEFSIHBWQFLHRC-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.55
Rot. Bonds8

About [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 42899701) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID42899701
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H27FN2O5S/c1-17(31-22(27)13-16-32(29,30)21-11-5-18(24)6-12-21)23(28)25-19-7-9-20(10-8-19)26-14-3-2-4-15-26/h5-12,17H,2-4,13-16H2,1H3,(H,25,28)
InChIKeyPEFSIHBWQFLHRC-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623956
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7649771
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7781384
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624047
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 4850793
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944829
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 42899701) is [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is CC(OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is PEFSIHBWQFLHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-17(31-22(27)13-16-32(29,30)21-11-5-18(24)6-12-21)23(28)25-19-7-9-20(10-8-19)26-14-3-2-4-15-26/h5-12,17H,2-4,13-16H2,1H3,(H,25,28).
What are the key properties of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 462.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 42899701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).