[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C23H26N2O7S — CID 6071436

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H26N2O7S/c1-30-20-7-2-19(3-8-20)16-24-22(26)17-32-23(27)11-6-18-4-9-21(10-5-18)33(28,29)25-12-14-31-15-13-25/h2-11H,12-17H2,1H3,(H,24,26)/b11-6+
InChIKeyGVGDSBBFESLSIY-IZZDOVSWSA-N
MW474.54 g/mol
LogP1.59
Rot. Bonds9

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 6071436) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID6071436
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H26N2O7S/c1-30-20-7-2-19(3-8-20)16-24-22(26)17-32-23(27)11-6-18-4-9-21(10-5-18)33(28,29)25-12-14-31-15-13-25/h2-11H,12-17H2,1H3,(H,24,26)/b11-6+
InChIKeyGVGDSBBFESLSIY-IZZDOVSWSA-N
XLogP1.59
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 890682
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2116217
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953119
4-(dimethylsulfamoyl)-N-(2-phenoxyethyl)benzamide
CID 2291802
2-[(2-phenoxyacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 4845318
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N-(tetrahydro-furan-2-ylmethyl)-2-(toluene-4-sulfonylamino)-acetamide
CID 651872
2-Benzenesulfonylamino-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 654623
N-benzyl-N-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 1008028
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077703
N-Benzyl-4-(2-morpholin-4-yl-2-oxo-ethoxy)-benzenesulfonamide
CID 1088524
N-Benzyl-N-methyl-4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethoxy]-benzenesulfonamide
CID 1092878
1-(2-{4-[Benzyl(methyl)sulfamoyl]phenoxy}acetyl)piperidine-4-carboxamide
CID 1092909

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 6071436) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is GVGDSBBFESLSIY-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-30-20-7-2-19(3-8-20)16-24-22(26)17-32-23(27)11-6-18-4-9-21(10-5-18)33(28,29)25-12-14-31-15-13-25/h2-11H,12-17H2,1H3,(H,24,26)/b11-6+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 474.54 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 6071436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).