ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

C17H23NO4S — CID 58911992

IUPACethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-4-18(5-2)14-10-13-16(17(19)22-6-3)23(20,21)15-11-8-7-9-12-15/h7-14H,4-6H2,1-3H3
InChIKeyWWFPHONPCQANDG-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.76
Rot. Bonds8

About ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 58911992) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID58911992
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-4-18(5-2)14-10-13-16(17(19)22-6-3)23(20,21)15-11-8-7-9-12-15/h7-14H,4-6H2,1-3H3
InChIKeyWWFPHONPCQANDG-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.76
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-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate
CID 18730795
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
CID 88566624
1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate
CID 89130852
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
CID 59767462
[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
CID 165022163
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 58911992) is ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is WWFPHONPCQANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-18(5-2)14-10-13-16(17(19)22-6-3)23(20,21)15-11-8-7-9-12-15/h7-14H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 337.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 58911992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).