[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C20H21FN2O5S — CID 24979063

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-14-4-10-17(29(26,27)23(2)3)12-18(14)22-19(24)13-28-20(25)11-7-15-5-8-16(21)9-6-15/h4-12H,13H2,1-3H3,(H,22,24)/b11-7+
InChIKeyFZQDZUAZNQWNLR-YRNVUSSQSA-N
MW420.46 g/mol
LogP2.58
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 24979063) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID24979063
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-14-4-10-17(29(26,27)23(2)3)12-18(14)22-19(24)13-28-20(25)11-7-15-5-8-16(21)9-6-15/h4-12H,13H2,1-3H3,(H,22,24)/b11-7+
InChIKeyFZQDZUAZNQWNLR-YRNVUSSQSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.58
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-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2367802
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6107805
(E)-3-(4-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6245900
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6520380
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2378597
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2387412
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 3401824
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 3498913
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 3580644

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 24979063) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is FZQDZUAZNQWNLR-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-14-4-10-17(29(26,27)23(2)3)12-18(14)22-19(24)13-28-20(25)11-7-15-5-8-16(21)9-6-15/h4-12H,13H2,1-3H3,(H,22,24)/b11-7+.
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 24979063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).