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

C21H23FN2O3S — CID 652247

IUPAC[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H23FN2O3S/c22-18-8-10-19(11-9-18)28(26,27)24-15-17-7-3-2-6-16(17)14-20(24)21(25)23-12-4-1-5-13-23/h2-3,6-11,20H,1,4-5,12-15H2
InChIKeyLBIWEKNNCZCCBG-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.95
Rot. Bonds3

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

[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone (PubChem CID 652247) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
PubChem CID652247
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H23FN2O3S/c22-18-8-10-19(11-9-18)28(26,27)24-15-17-7-3-2-6-16(17)14-20(24)21(25)23-12-4-1-5-13-23/h2-3,6-11,20H,1,4-5,12-15H2
InChIKeyLBIWEKNNCZCCBG-UHFFFAOYSA-N
XLogP2.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
CID 1007787
[4-(Benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2114458
4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-N-ethylbenzenesulfonamide
CID 2225799
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2471669
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 2474782

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone (CID 652247) is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is LBIWEKNNCZCCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c22-18-8-10-19(11-9-18)28(26,27)24-15-17-7-3-2-6-16(17)14-20(24)21(25)23-12-4-1-5-13-23/h2-3,6-11,20H,1,4-5,12-15H2.
What are the key properties of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 402.49 g/mol, XLogP of 2.95, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 652247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).