1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C23H28FN3O3S — CID 86954623

IUPAC1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccc(F)cc4C3C)CC2)cc1
InChIInChI=1S/C23H28FN3O3S/c1-17-3-7-21(8-4-17)31(29,30)26-13-11-25(12-14-26)16-23(28)27-10-9-19-5-6-20(24)15-22(19)18(27)2/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyGHFDQGDLEMCTOF-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.59
Rot. Bonds4

About 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 86954623) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID86954623
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccc(F)cc4C3C)CC2)cc1
InChIInChI=1S/C23H28FN3O3S/c1-17-3-7-21(8-4-17)31(29,30)26-13-11-25(12-14-26)16-23(28)27-10-9-19-5-6-20(24)15-22(19)18(27)2/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyGHFDQGDLEMCTOF-UHFFFAOYSA-N
XLogP2.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655508
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119649791
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
CID 119423255
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 86954623) is 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccc(F)cc4C3C)CC2)cc1.
What is the InChIKey of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GHFDQGDLEMCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-17-3-7-21(8-4-17)31(29,30)26-13-11-25(12-14-26)16-23(28)27-10-9-19-5-6-20(24)15-22(19)18(27)2/h3-8,15,18H,9-14,16H2,1-2H3.
What are the key properties of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 445.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 86954623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).