[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C27H27FN2O7S — CID 23850612

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O7S/c1-35-20-9-12-25(36-2)23(15-20)29-26(31)17-37-27(32)16-24-22-6-4-3-5-18(22)13-14-30(24)38(33,34)21-10-7-19(28)8-11-21/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,29,31)
InChIKeyWIMLBPHDAWMPSX-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.70
Rot. Bonds9

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23850612) has the molecular formula C27H27FN2O7S and a molecular weight of 542.59 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID23850612
Molecular FormulaC27H27FN2O7S
Molecular Weight542.59 g/mol
Exact Mass542.15
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O7S/c1-35-20-9-12-25(36-2)23(15-20)29-26(31)17-37-27(32)16-24-22-6-4-3-5-18(22)13-14-30(24)38(33,34)21-10-7-19(28)8-11-21/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,29,31)
InChIKeyWIMLBPHDAWMPSX-UHFFFAOYSA-N
XLogP3.70
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23937728
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23770815
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3611026
[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-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23855331
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23996628
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706150
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23850612) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COc1ccc(OC)c(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is WIMLBPHDAWMPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O7S/c1-35-20-9-12-25(36-2)23(15-20)29-26(31)17-37-27(32)16-24-22-6-4-3-5-18(22)13-14-30(24)38(33,34)21-10-7-19(28)8-11-21/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,29,31).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 542.59 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23850612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).