[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone

C22H25FN2O3S — CID 2998266

IUPAC[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O3S/c1-16-10-12-24(13-11-16)22(26)21-14-17-4-2-3-5-18(17)15-25(21)29(27,28)20-8-6-19(23)7-9-20/h2-9,16,21H,10-15H2,1H3
InChIKeyDNQYAIZVQZKJTP-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.20
Rot. Bonds3

About [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone

[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 2998266) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID2998266
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O3S/c1-16-10-12-24(13-11-16)22(26)21-14-17-4-2-3-5-18(17)15-25(21)29(27,28)20-8-6-19(23)7-9-20/h2-9,16,21H,10-15H2,1H3
InChIKeyDNQYAIZVQZKJTP-UHFFFAOYSA-N
XLogP3.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Praziquantel, (S)-
CID 1917817
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4789251
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
Azepan-1-yl-[2-(4-fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647346
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
CID 652247
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
CID 1007787
4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-N-ethylbenzenesulfonamide
CID 2225799
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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 2998266) is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is DNQYAIZVQZKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-16-10-12-24(13-11-16)22(26)21-14-17-4-2-3-5-18(17)15-25(21)29(27,28)20-8-6-19(23)7-9-20/h2-9,16,21H,10-15H2,1H3.
What are the key properties of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 416.52 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2998266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).