2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione

C21H19FN2O5S — CID 70352218

IUPAC2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19FN2O5S/c1-23(2)13-18(19(25)14-7-9-15(22)10-8-14)30(28,29)12-11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10,13H,11-12H2,1-2H3
InChIKeyLFVXAQMQYPLDOV-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.12
Rot. Bonds7

About 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione

2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione (PubChem CID 70352218) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
PubChem CID70352218
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19FN2O5S/c1-23(2)13-18(19(25)14-7-9-15(22)10-8-14)30(28,29)12-11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10,13H,11-12H2,1-2H3
InChIKeyLFVXAQMQYPLDOV-UHFFFAOYSA-N
XLogP2.12
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione (CID 70352218) is 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione is CN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione?
The InChIKey is LFVXAQMQYPLDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-23(2)13-18(19(25)14-7-9-15(22)10-8-14)30(28,29)12-11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione?
2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione has a molecular weight of 430.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 70352218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).