[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C22H23FN2O6S — CID 6107805

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O6S/c1-16-2-8-19(32(28,29)25-10-12-30-13-11-25)14-20(16)24-21(26)15-31-22(27)9-5-17-3-6-18(23)7-4-17/h2-9,14H,10-13,15H2,1H3,(H,24,26)/b9-5+
InChIKeyQJPGCGCXSBWDBA-WEVVVXLNSA-N
MW462.50 g/mol
LogP2.35
Rot. Bonds7

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6107805) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6107805
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O6S/c1-16-2-8-19(32(28,29)25-10-12-30-13-11-25)14-20(16)24-21(26)15-31-22(27)9-5-17-3-6-18(23)7-4-17/h2-9,14H,10-13,15H2,1H3,(H,24,26)/b9-5+
InChIKeyQJPGCGCXSBWDBA-WEVVVXLNSA-N
XLogP2.35
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.35
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-(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
(E)-N-(3-acetamidophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2489006
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
(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
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2320101
(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-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2387529
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6107805) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is QJPGCGCXSBWDBA-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-16-2-8-19(32(28,29)25-10-12-30-13-11-25)14-20(16)24-21(26)15-31-22(27)9-5-17-3-6-18(23)7-4-17/h2-9,14H,10-13,15H2,1H3,(H,24,26)/b9-5+.
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6107805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).