2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid

C15H19NO4S — CID 150433398

IUPAC2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid
SMILESC=CC(=C(C(=O)O)S(=O)(=O)c1ccccc1)N(CC)CC
InChIInChI=1S/C15H19NO4S/c1-4-13(16(5-2)6-3)14(15(17)18)21(19,20)12-10-8-7-9-11-12/h4,7-11H,1,5-6H2,2-3H3,(H,17,18)
InChIKeyHKGDHYUFDQDBQZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.28
Rot. Bonds7

About 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid

2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid (PubChem CID 150433398) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid
PubChem CID150433398
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid
SMILESC=CC(=C(C(=O)O)S(=O)(=O)c1ccccc1)N(CC)CC
InChIInChI=1S/C15H19NO4S/c1-4-13(16(5-2)6-3)14(15(17)18)21(19,20)12-10-8-7-9-11-12/h4,7-11H,1,5-6H2,2-3H3,(H,17,18)
InChIKeyHKGDHYUFDQDBQZ-UHFFFAOYSA-N
XLogP2.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid?
The IUPAC name of 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid (CID 150433398) is 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid is C=CC(=C(C(=O)O)S(=O)(=O)c1ccccc1)N(CC)CC.
What is the InChIKey of 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid?
The InChIKey is HKGDHYUFDQDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-13(16(5-2)6-3)14(15(17)18)21(19,20)12-10-8-7-9-11-12/h4,7-11H,1,5-6H2,2-3H3,(H,17,18).
What are the key properties of 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid?
2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(diethylamino)penta-2,4-dienoic acid is sourced from PubChem (CID 150433398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).