[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C22H23FN2O7S — CID 4039919

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23FN2O7S/c23-17-6-4-16(5-7-17)20(26)8-9-22(28)32-15-21(27)24-18-2-1-3-19(14-18)33(29,30)25-10-12-31-13-11-25/h1-7,14H,8-13,15H2,(H,24,27)
InChIKeyXZOKZKNNVWPDLX-UHFFFAOYSA-N
MW478.50 g/mol
LogP1.99
Rot. Bonds9

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 4039919) has the molecular formula C22H23FN2O7S and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID4039919
Molecular FormulaC22H23FN2O7S
Molecular Weight478.50 g/mol
Exact Mass478.12
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23FN2O7S/c23-17-6-4-16(5-7-17)20(26)8-9-22(28)32-15-21(27)24-18-2-1-3-19(14-18)33(29,30)25-10-12-31-13-11-25/h1-7,14H,8-13,15H2,(H,24,27)
InChIKeyXZOKZKNNVWPDLX-UHFFFAOYSA-N
XLogP1.99
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
2-(2-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3519434
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-4-yl] (2S)-2-amino-4-methylpentanoate
CID 156018717
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-4-yl] (2S)-2-amino-3-phenylpropanoate
CID 156022268
N-(3-fluorophenyl)-3-(4-morpholinylsulfonyl)benzamide
CID 1379158
4-fluoro-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 2280528
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2417658
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2434380
2-fluoro-N-(2-methylphenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 2599202
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylbenzoate
CID 3473129

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 4039919) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is XZOKZKNNVWPDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O7S/c23-17-6-4-16(5-7-17)20(26)8-9-22(28)32-15-21(27)24-18-2-1-3-19(14-18)33(29,30)25-10-12-31-13-11-25/h1-7,14H,8-13,15H2,(H,24,27).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 478.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 4039919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).