[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H24FNO5S — CID 23855331

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FNO5S/c1-18-6-12-22(13-7-18)34(31,32)28-15-14-19-4-2-3-5-23(19)24(28)16-26(30)33-17-25(29)20-8-10-21(27)11-9-20/h2-13,24H,14-17H2,1H3
InChIKeyROEYNEHOWJKMDJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.24
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23855331) has the molecular formula C26H24FNO5S and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID23855331
Molecular FormulaC26H24FNO5S
Molecular Weight481.55 g/mol
Exact Mass481.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FNO5S/c1-18-6-12-22(13-7-18)34(31,32)28-15-14-19-4-2-3-5-23(19)24(28)16-26(30)33-17-25(29)20-8-10-21(27)11-9-20/h2-13,24H,14-17H2,1H3
InChIKeyROEYNEHOWJKMDJ-UHFFFAOYSA-N
XLogP4.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2347247
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4608602
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23770815
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23850612
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358710
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23937728
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2364612
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23855331) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ROEYNEHOWJKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5S/c1-18-6-12-22(13-7-18)34(31,32)28-15-14-19-4-2-3-5-23(19)24(28)16-26(30)33-17-25(29)20-8-10-21(27)11-9-20/h2-13,24H,14-17H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 481.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23855331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).