[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C18H22N2O8S — CID 24980017

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C18H22N2O8S/c1-13-2-3-14(29(23,24)20-4-6-25-7-5-20)10-15(13)19-17(21)12-28-18(22)16-11-26-8-9-27-16/h2-3,10-11H,4-9,12H2,1H3,(H,19,21)
InChIKeyXEZWDDZLDXZWIJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.39
Rot. Bonds6

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 24980017) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID24980017
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C18H22N2O8S/c1-13-2-3-14(29(23,24)20-4-6-25-7-5-20)10-15(13)19-17(21)12-28-18(22)16-11-26-8-9-27-16/h2-3,10-11H,4-9,12H2,1H3,(H,19,21)
InChIKeyXEZWDDZLDXZWIJ-UHFFFAOYSA-N
XLogP0.39
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2367802
[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
[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-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 3446135
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 3498913
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-but-2-enoate
CID 6057951
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6165151
2-(cyclopentylamino)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide;oxalic acid
CID 16245549
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 24979063

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 24980017) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is XEZWDDZLDXZWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-13-2-3-14(29(23,24)20-4-6-25-7-5-20)10-15(13)19-17(21)12-28-18(22)16-11-26-8-9-27-16/h2-3,10-11H,4-9,12H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 24980017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).