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

C17H16FNO5S — CID 141300157

IUPACethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5S/c1-2-24-17(21)16(11-20)12-4-3-5-14(10-12)19-25(22,23)15-8-6-13(18)7-9-15/h3-11,16,19H,2H2,1H3
InChIKeyNZWVPXROVKSGMU-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.47
Rot. Bonds7

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

ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate (PubChem CID 141300157) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate
PubChem CID141300157
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Nameethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5S/c1-2-24-17(21)16(11-20)12-4-3-5-14(10-12)19-25(22,23)15-8-6-13(18)7-9-15/h3-11,16,19H,2H2,1H3
InChIKeyNZWVPXROVKSGMU-UHFFFAOYSA-N
XLogP2.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-(2-fluorophenyl)-4-(3-methanesulfonamidophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4210622
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382852
Methyl 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]acetate
CID 23000564
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54076020
Ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
CID 59571922
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-phenylpropanoate
CID 59637274
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-fluorophenyl)acetate
CID 59637284
Ethyl 2-phenyl-2-(3-fluoro-4-(methylsulfonamido)-phenyl)acetate
CID 59637315
Ethyl 2-cyclohexyl-2-[3-fluoro-4-(methanesulfonamido)phenyl]acetate
CID 59637331
Ethyl 2-[3-[[4-(4-fluoro-2-methylphenyl)phenyl]sulfonylamino]phenyl]acetate
CID 145477050
Dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
CID 135078428
ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
CID 155932061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate (CID 141300157) is ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate is CCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The InChIKey is NZWVPXROVKSGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-2-24-17(21)16(11-20)12-4-3-5-14(10-12)19-25(22,23)15-8-6-13(18)7-9-15/h3-11,16,19H,2H2,1H3.
What are the key properties of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate?
ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate has a molecular weight of 365.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate is sourced from PubChem (CID 141300157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).