octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate

C24H39NO4S — CID 139470248

IUPACoctyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
SMILESCCCCCCCCOC(=O)/C(=C\C(C)CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H39NO4S/c1-5-8-9-10-11-15-18-29-24(26)23(19-21(4)20-25(6-2)7-3)30(27,28)22-16-13-12-14-17-22/h12-14,16-17,19,21H,5-11,15,18,20H2,1-4H3/b23-19+
InChIKeySTYBIZJZIZILCP-FCDQGJHFSA-N
MW437.65 g/mol
LogP5.23
Rot. Bonds15

About octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate

octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate (PubChem CID 139470248) has the molecular formula C24H39NO4S and a molecular weight of 437.65 g/mol. Its IUPAC name is octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
PubChem CID139470248
Molecular FormulaC24H39NO4S
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Nameoctyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
SMILESCCCCCCCCOC(=O)/C(=C\C(C)CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H39NO4S/c1-5-8-9-10-11-15-18-29-24(26)23(19-21(4)20-25(6-2)7-3)30(27,28)22-16-13-12-14-17-22/h12-14,16-17,19,21H,5-11,15,18,20H2,1-4H3/b23-19+
InChIKeySTYBIZJZIZILCP-FCDQGJHFSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.23
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'}

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate
CID 11760430
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
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
CID 158743784
CID 158743784
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914

Frequently Asked Questions

What is the IUPAC name of octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate?
The IUPAC name of octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate (CID 139470248) is octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate.
What is the SMILES notation for octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate?
The canonical SMILES for octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate is CCCCCCCCOC(=O)/C(=C\C(C)CN(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate?
The InChIKey is STYBIZJZIZILCP-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H39NO4S/c1-5-8-9-10-11-15-18-29-24(26)23(19-21(4)20-25(6-2)7-3)30(27,28)22-16-13-12-14-17-22/h12-14,16-17,19,21H,5-11,15,18,20H2,1-4H3/b23-19+.
What are the key properties of octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate?
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate has a molecular weight of 437.65 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate is sourced from PubChem (CID 139470248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).