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

C17H23NO4S — CID 11688640

IUPACethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\N(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/b14-10+,16-13+
InChIKeyWWFPHONPCQANDG-GOAZRFPBSA-N
MW337.44 g/mol
LogP2.76
Rot. Bonds8

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

ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 11688640) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID11688640
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\N(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/b14-10+,16-13+
InChIKeyWWFPHONPCQANDG-GOAZRFPBSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 11688640) is ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCOC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is WWFPHONPCQANDG-GOAZRFPBSA-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/b14-10+,16-13+.
What are the key properties of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
ethyl (2E,4E)-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 (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 11688640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).