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

C15H19NO4S — CID 76653741

IUPACmethyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate
SMILESCCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-4-16(2)12-8-11-14(15(17)20-3)21(18,19)13-9-6-5-7-10-13/h5-12H,4H2,1-3H3
InChIKeyQPSKMEAKIPKQOA-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.98
Rot. Bonds6

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

methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate (PubChem CID 76653741) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate
PubChem CID76653741
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate
SMILESCCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-4-16(2)12-8-11-14(15(17)20-3)21(18,19)13-9-6-5-7-10-13/h5-12H,4H2,1-3H3
InChIKeyQPSKMEAKIPKQOA-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.98
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 methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate (CID 76653741) is methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate is CCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate?
The InChIKey is QPSKMEAKIPKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-16(2)12-8-11-14(15(17)20-3)21(18,19)13-9-6-5-7-10-13/h5-12H,4H2,1-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate?
methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate has a molecular weight of 309.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-[ethyl(methyl)amino]penta-2,4-dienoate is sourced from PubChem (CID 76653741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).