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

C25H21Cl2FN2O5S — CID 23770815

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2FN2O5S/c26-17-11-18(27)13-20(12-17)29-24(31)15-35-25(32)14-23-22-4-2-1-3-16(22)9-10-30(23)36(33,34)21-7-5-19(28)6-8-21/h1-8,11-13,23H,9-10,14-15H2,(H,29,31)
InChIKeyRPAZETXKNJMULH-UHFFFAOYSA-N
MW551.42 g/mol
LogP4.99
Rot. Bonds7

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

[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23770815) has the molecular formula C25H21Cl2FN2O5S and a molecular weight of 551.42 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID23770815
Molecular FormulaC25H21Cl2FN2O5S
Molecular Weight551.42 g/mol
Exact Mass550.05
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2FN2O5S/c26-17-11-18(27)13-20(12-17)29-24(31)15-35-25(32)14-23-22-4-2-1-3-16(22)9-10-30(23)36(33,34)21-7-5-19(28)6-8-21/h1-8,11-13,23H,9-10,14-15H2,(H,29,31)
InChIKeyRPAZETXKNJMULH-UHFFFAOYSA-N
XLogP4.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23850612
[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23937728
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23851218
[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
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23768778

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23770815) is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is RPAZETXKNJMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O5S/c26-17-11-18(27)13-20(12-17)29-24(31)15-35-25(32)14-23-22-4-2-1-3-16(22)9-10-30(23)36(33,34)21-7-5-19(28)6-8-21/h1-8,11-13,23H,9-10,14-15H2,(H,29,31).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 551.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23770815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).