1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C21H24FN3O3S — CID 4789251

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h1-8H,9-16H2
InChIKeyALQIDMVFWAXRGU-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.72
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 4789251) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID4789251
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h1-8H,9-16H2
InChIKeyALQIDMVFWAXRGU-UHFFFAOYSA-N
XLogP1.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{benzyl[(4-fluorophenyl)sulfonyl]amino}-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide
CID 2301453
Azepan-1-yl-[2-(4-fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647346
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-1-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethanone
CID 648263
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
CID 652247
N-Benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-methanesulfonamide
CID 1082605
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2471669
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 2533589
N-tert-butyl-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 2898020
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2998266
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-morpholin-4-yl-methanone
CID 3136118
N-ethyl-2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3149455
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 3163719

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 4789251) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ALQIDMVFWAXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h1-8H,9-16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).