[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C19H18FNO6S — CID 9001117

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C19H18FNO6S/c1-26-17-8-6-13(10-16(17)20)7-9-19(23)27-12-18(22)21-14-4-3-5-15(11-14)28(2,24)25/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+
InChIKeyPAPRJTPTZDUGFO-VQHVLOKHSA-N
MW407.42 g/mol
LogP2.43
Rot. Bonds7

About [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001117) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001117
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C19H18FNO6S/c1-26-17-8-6-13(10-16(17)20)7-9-19(23)27-12-18(22)21-14-4-3-5-15(11-14)28(2,24)25/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+
InChIKeyPAPRJTPTZDUGFO-VQHVLOKHSA-N
XLogP2.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9071708
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828818

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001117) is [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is PAPRJTPTZDUGFO-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H18FNO6S/c1-26-17-8-6-13(10-16(17)20)7-9-19(23)27-12-18(22)21-14-4-3-5-15(11-14)28(2,24)25/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+.
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 407.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).