methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate

C14H17NO4S — CID 76653733

IUPACmethyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C(=CC=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO4S/c1-15(2)11-7-10-13(14(16)19-3)20(17,18)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyVJWPEKAMQINXCI-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate

methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 76653733) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
PubChem CID76653733
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C(=CC=CN(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO4S/c1-15(2)11-7-10-13(14(16)19-3)20(17,18)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyVJWPEKAMQINXCI-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.59
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-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate (CID 76653733) is methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate is COC(=O)C(=CC=CN(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is VJWPEKAMQINXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-15(2)11-7-10-13(14(16)19-3)20(17,18)12-8-5-4-6-9-12/h4-11H,1-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate?
methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 295.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 76653733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).