[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate

C18H18FNO5S — CID 2404173

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-6-8-14(9-7-13)16(21)12-25-18(22)10-11-20-26(23,24)17-5-3-2-4-15(17)19/h2-9,20H,10-12H2,1H3
InChIKeyUNQNPOMUKYJELJ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.23
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate

[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 2404173) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID2404173
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-6-8-14(9-7-13)16(21)12-25-18(22)10-11-20-26(23,24)17-5-3-2-4-15(17)19/h2-9,20H,10-12H2,1H3
InChIKeyUNQNPOMUKYJELJ-UHFFFAOYSA-N
XLogP2.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-Dimethylphenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1613180
2-(4-Fluorophenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1620317
2-(4-ethylphenyl)-2-oxoethyl N-(phenylsulfonyl)glycylglycinate
CID 2166088
[2-(2-Fluorophenyl)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2571523
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
[2-(4-Chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574869
[2-(4-Methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 2355596
2-(4-methylphenyl)-2-oxo-1-phenylethyl N-(phenylsulfonyl)glycinate
CID 2926309
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 9106417
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate (CID 2404173) is [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate is Cc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is UNQNPOMUKYJELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-13-6-8-14(9-7-13)16(21)12-25-18(22)10-11-20-26(23,24)17-5-3-2-4-15(17)19/h2-9,20H,10-12H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 379.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2404173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).