ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate

C18H18FNO5S — CID 102346900

IUPACethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO5S/c1-3-25-18(22)16(17(21)13-6-8-14(19)9-7-13)20-26(23,24)15-10-4-12(2)5-11-15/h4-11,16,20H,3H2,1-2H3
InChIKeyGIOHXPDBNVPLAQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.23
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate

ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate (PubChem CID 102346900) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
PubChem CID102346900
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Nameethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO5S/c1-3-25-18(22)16(17(21)13-6-8-14(19)9-7-13)20-26(23,24)15-10-4-12(2)5-11-15/h4-11,16,20H,3H2,1-2H3
InChIKeyGIOHXPDBNVPLAQ-UHFFFAOYSA-N
XLogP2.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
2-(4-Fluorophenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1620317
(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
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 53384076
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
1-(4-fluorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone
CID 53382888
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16273339
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate (CID 102346900) is ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate?
The InChIKey is GIOHXPDBNVPLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-3-25-18(22)16(17(21)13-6-8-14(19)9-7-13)20-26(23,24)15-10-4-12(2)5-11-15/h4-11,16,20H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate?
ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate has a molecular weight of 379.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate is sourced from PubChem (CID 102346900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).