3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone

C16H22N2O3S — CID 3237153

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-9-4-7-15(12-18)16(19)17-10-8-13-5-2-3-6-14(13)11-17/h2-3,5-6,15H,4,7-12H2,1H3
InChIKeyRYQFULUTYVUREJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.24
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 3237153) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID3237153
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-9-4-7-15(12-18)16(19)17-10-8-13-5-2-3-6-14(13)11-17/h2-3,5-6,15H,4,7-12H2,1H3
InChIKeyRYQFULUTYVUREJ-UHFFFAOYSA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-methanesulfonamide
CID 1082605
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 3163719
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3236414
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3239392
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone
CID 3239824
1-(Benzylsulfonyl)-3-(1-piperidinylcarbonyl)piperidine
CID 3242176
2-{[1-(Propylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243177
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide
CID 12783233
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-propylmethanesulfonamide
CID 14106995
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
N-benzyl-N-methyl-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 900317
(4-Benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1005906

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone (CID 3237153) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is RYQFULUTYVUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)18-9-4-7-15(12-18)16(19)17-10-8-13-5-2-3-6-14(13)11-17/h2-3,5-6,15H,4,7-12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 322.43 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 3237153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).