methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate

C14H17NO4S — CID 3313792

IUPACmethyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C=CC(=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO4S/c1-15(2)11-13(9-10-14(16)19-3)20(17,18)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyHECVEXYWIBUKDB-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate

methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 3313792) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
PubChem CID3313792
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C=CC(=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO4S/c1-15(2)11-13(9-10-14(16)19-3)20(17,18)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyHECVEXYWIBUKDB-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate
CID 125474786
Ethyl 5-(diethylamino)-2-(phenylsulfonyl)penta-2,4-dienoate
CID 11688640
Methyl 2-(benzenesulfonyl)prop-2-enoate
CID 14682681
Octyl 5-(Diethylamino)-2-(phenylsulfonyl)-2,4-pentadienoate
CID 20771773
Dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 53439074
ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate
CID 66632248
Ethyl 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enoate
CID 66632249
ethyl (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfanylprop-2-enoate
CID 89655834
Ethyl 3-(dimethylamino)-2-(4-fluorophenyl)sulfanylprop-2-enoate
CID 140663887
dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate
CID 11097538
Ethyl 2-(benzenesulfonyl)-4-methylpent-2-enoate
CID 86096588

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate (CID 3313792) is methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate is COC(=O)C=CC(=CN(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is HECVEXYWIBUKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-15(2)11-13(9-10-14(16)19-3)20(17,18)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 295.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 3313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).