ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate

C17H23NO5S — CID 54395439

IUPACethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN(CC)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO5S/c1-3-18(13-14-19)12-8-11-16(17(20)23-4-2)24(21,22)15-9-6-5-7-10-15/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyVJPIJGZUXSBXDD-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.74
Rot. Bonds9

About ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate

ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate (PubChem CID 54395439) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
PubChem CID54395439
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN(CC)CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO5S/c1-3-18(13-14-19)12-8-11-16(17(20)23-4-2)24(21,22)15-9-6-5-7-10-15/h5-12,19H,3-4,13-14H2,1-2H3
InChIKeyVJPIJGZUXSBXDD-UHFFFAOYSA-N
XLogP1.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
CID 59767462
1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate
CID 89130852
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
[(2Z,4E)-2-(benzenesulfonyl)-5-[benzyl-[6-[benzyl-[(1E,3Z)-5-octoxy-5-oxo-4-phenylsulfanylpenta-1,3-dienyl]amino]hexyl]amino]penta-2,4-dienoyl]oxythallium
CID 143968141
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate (CID 54395439) is ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate is CCOC(=O)C(=CC=CN(CC)CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate?
The InChIKey is VJPIJGZUXSBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-3-18(13-14-19)12-8-11-16(17(20)23-4-2)24(21,22)15-9-6-5-7-10-15/h5-12,19H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate?
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate has a molecular weight of 353.44 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate is sourced from PubChem (CID 54395439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).