[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C22H25FN2O5S — CID 2419203

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-16-6-9-18(10-7-16)24-21(26)15-30-22(27)17-8-11-19(23)20(14-17)31(28,29)25-12-4-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)
InChIKeyCNDVEMCLSKWSDE-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.36
Rot. Bonds7

About [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2419203) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2419203
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-16-6-9-18(10-7-16)24-21(26)15-30-22(27)17-8-11-19(23)20(14-17)31(28,29)25-12-4-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)
InChIKeyCNDVEMCLSKWSDE-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2348151
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514236
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-ethylphenyl)acetamide
CID 92647686

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 2419203) is [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is CCc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CNDVEMCLSKWSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-2-16-6-9-18(10-7-16)24-21(26)15-30-22(27)17-8-11-19(23)20(14-17)31(28,29)25-12-4-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 448.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2419203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).