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

C16H19NO4S — CID 91035071

IUPACmethyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate
SMILESC=CCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-4-12-17(2)13-8-11-15(16(18)21-3)22(19,20)14-9-6-5-7-10-14/h4-11,13H,1,12H2,2-3H3
InChIKeyWJQHJHXBGKNJSI-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.15
Rot. Bonds7

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

methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate (PubChem CID 91035071) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate
PubChem CID91035071
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate
SMILESC=CCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-4-12-17(2)13-8-11-15(16(18)21-3)22(19,20)14-9-6-5-7-10-14/h4-11,13H,1,12H2,2-3H3
InChIKeyWJQHJHXBGKNJSI-UHFFFAOYSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[methyl(prop-2-enyl)amino]penta-2,4-dienoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate (CID 91035071) is methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate is C=CCN(C)C=CC=C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate?
The InChIKey is WJQHJHXBGKNJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-12-17(2)13-8-11-15(16(18)21-3)22(19,20)14-9-6-5-7-10-14/h4-11,13H,1,12H2,2-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate?
methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate has a molecular weight of 321.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-[methyl(prop-2-enyl)amino]penta-2,4-dienoate is sourced from PubChem (CID 91035071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).