[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H16FNO5S — CID 8973305

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2F)c1
InChIInChI=1S/C18H16FNO5S/c1-26(23,24)15-7-4-6-14(11-15)20-17(21)12-25-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyNOKUMTLIIIGNAW-MDZDMXLPSA-N
MW377.39 g/mol
LogP2.42
Rot. Bonds6

About [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 8973305) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID8973305
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2F)c1
InChIInChI=1S/C18H16FNO5S/c1-26(23,24)15-7-4-6-14(11-15)20-17(21)12-25-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyNOKUMTLIIIGNAW-MDZDMXLPSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001117
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 30927001
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 126807763
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 8973305) is [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccccc2F)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is NOKUMTLIIIGNAW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-26(23,24)15-7-4-6-14(11-15)20-17(21)12-25-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 377.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8973305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).