[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C20H18N2O6S — CID 8740107

IUPAC[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C20H18N2O6S/c1-27-16-7-5-6-14(11-16)10-15(12-21)20(24)28-13-19(23)22-17-8-3-4-9-18(17)29(2,25)26/h3-11H,13H2,1-2H3,(H,22,23)/b15-10+
InChIKeyYTNNZAMKPROPSQ-XNTDXEJSSA-N
MW414.44 g/mol
LogP2.19
Rot. Bonds7

About [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8740107) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8740107
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C20H18N2O6S/c1-27-16-7-5-6-14(11-16)10-15(12-21)20(24)28-13-19(23)22-17-8-3-4-9-18(17)29(2,25)26/h3-11H,13H2,1-2H3,(H,22,23)/b15-10+
InChIKeyYTNNZAMKPROPSQ-XNTDXEJSSA-N
XLogP2.19
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[2-(3-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537384
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537246
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 8740107) is [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is YTNNZAMKPROPSQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-27-16-7-5-6-14(11-16)10-15(12-21)20(24)28-13-19(23)22-17-8-3-4-9-18(17)29(2,25)26/h3-11H,13H2,1-2H3,(H,22,23)/b15-10+.
What are the key properties of [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 414.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8740107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).