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

C23H35NO4S — CID 59996529

IUPACoctyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3
InChIKeyLBNUXTQQOXBRAR-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.10
Rot. Bonds14

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

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 59996529) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID59996529
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Nameoctyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3
InChIKeyLBNUXTQQOXBRAR-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
[(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
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
[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
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
CID 58911989
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814

Frequently Asked Questions

What is the IUPAC name of octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 59996529) is octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is LBNUXTQQOXBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3.
What are the key properties of octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 421.60 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 59996529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).