[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C20H22FNO5S — CID 7624159

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H22FNO5S/c1-15(2)22(17-6-4-3-5-7-17)19(23)14-27-20(24)12-13-28(25,26)18-10-8-16(21)9-11-18/h3-11,15H,12-14H2,1-2H3
InChIKeyJMFASAVTKIJGPH-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.97
Rot. Bonds8

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7624159) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7624159
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC(C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H22FNO5S/c1-15(2)22(17-6-4-3-5-7-17)19(23)14-27-20(24)12-13-28(25,26)18-10-8-16(21)9-11-18/h3-11,15H,12-14H2,1-2H3
InChIKeyJMFASAVTKIJGPH-UHFFFAOYSA-N
XLogP2.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 2449283
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 9119695
[2-(N-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495976
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
CID 16531158
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 18275129
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24978728
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate
CID 25163231
[2-(N-ethylanilino)-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 2442604

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7624159) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate is CC(C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is JMFASAVTKIJGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-15(2)22(17-6-4-3-5-7-17)19(23)14-27-20(24)12-13-28(25,26)18-10-8-16(21)9-11-18/h3-11,15H,12-14H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 407.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7624159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).