3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C24H20FNO3S — CID 52912662

IUPAC3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3S/c1-17-9-15-20(16-10-17)30(28,29)26-23(21-6-2-3-7-22(21)24(26)27)8-4-5-18-11-13-19(25)14-12-18/h2-4,6-16,23H,5H2,1H3/b8-4+
InChIKeySGXZEISZKMFYEO-XBXARRHUSA-N
MW421.49 g/mol
LogP4.82
Rot. Bonds5

About 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 52912662) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID52912662
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3S/c1-17-9-15-20(16-10-17)30(28,29)26-23(21-6-2-3-7-22(21)24(26)27)8-4-5-18-11-13-19(25)14-12-18/h2-4,6-16,23H,5H2,1H3/b8-4+
InChIKeySGXZEISZKMFYEO-XBXARRHUSA-N
XLogP4.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205464
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205463
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
3-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134960206
3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
CID 102139926
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602
5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one
CID 54756715
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 52912662) is 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is SGXZEISZKMFYEO-XBXARRHUSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-17-9-15-20(16-10-17)30(28,29)26-23(21-6-2-3-7-22(21)24(26)27)8-4-5-18-11-13-19(25)14-12-18/h2-4,6-16,23H,5H2,1H3/b8-4+.
What are the key properties of 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 421.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 52912662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).