ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate

C17H21NO5S — CID 88566624

IUPACethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO5S/c1-2-23-17(19)16(9-6-10-18-11-13-22-14-12-18)24(20,21)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyRAIUXRIOWNMIEQ-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate

ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate (PubChem CID 88566624) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
PubChem CID88566624
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CN1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO5S/c1-2-23-17(19)16(9-6-10-18-11-13-22-14-12-18)24(20,21)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyRAIUXRIOWNMIEQ-UHFFFAOYSA-N
XLogP1.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
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
ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate
CID 18730795
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 59971621
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
diethyl 2-[(4-morpholin-4-ylsulfonylphenyl)hydrazinylidene]propanedioate
CID 21236964
sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 146277903
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
ethyl (E)-2,2-difluoro-4-(morpholin-4-ylsulfamoyl)-4-phenylbut-3-enoate
CID 177451670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate (CID 88566624) is ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate is CCOC(=O)C(=CC=CN1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate?
The InChIKey is RAIUXRIOWNMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-2-23-17(19)16(9-6-10-18-11-13-22-14-12-18)24(20,21)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate?
ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate has a molecular weight of 351.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate is sourced from PubChem (CID 88566624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).