[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C24H24N2O7S — CID 55305033

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCC#N
InChIInChI=1S/C24H24N2O7S/c1-31-23-16-18(4-10-22(23)32-15-12-25)5-11-24(28)33-17-21(27)19-6-8-20(9-7-19)34(29,30)26-13-2-3-14-26/h4-11,16H,2-3,13-15,17H2,1H3/b11-5+
InChIKeyHBOMOHFPTNPVEZ-VZUCSPMQSA-N
MW484.53 g/mol
LogP2.82
Rot. Bonds10

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 55305033) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID55305033
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCC#N
InChIInChI=1S/C24H24N2O7S/c1-31-23-16-18(4-10-22(23)32-15-12-25)5-11-24(28)33-17-21(27)19-6-8-20(9-7-19)34(29,30)26-13-2-3-14-26/h4-11,16H,2-3,13-15,17H2,1H3/b11-5+
InChIKeyHBOMOHFPTNPVEZ-VZUCSPMQSA-N
XLogP2.82
TPSA123.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4516655
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27029149
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75125064

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 55305033) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCC#N.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is HBOMOHFPTNPVEZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-31-23-16-18(4-10-22(23)32-15-12-25)5-11-24(28)33-17-21(27)19-6-8-20(9-7-19)34(29,30)26-13-2-3-14-26/h4-11,16H,2-3,13-15,17H2,1H3/b11-5+.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 484.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 55305033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).