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

C17H24N2O3S — CID 3239824

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)19-11-8-15(9-12-19)17(20)18-10-7-14-5-3-4-6-16(14)13-18/h3-6,15H,2,7-13H2,1H3
InChIKeyLUECMNNNXOJWOU-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.63
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 3239824) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID3239824
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)19-11-8-15(9-12-19)17(20)18-10-7-14-5-3-4-6-16(14)13-18/h3-6,15H,2,7-13H2,1H3
InChIKeyLUECMNNNXOJWOU-UHFFFAOYSA-N
XLogP1.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 3239824) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is LUECMNNNXOJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-23(21,22)19-11-8-15(9-12-19)17(20)18-10-7-14-5-3-4-6-16(14)13-18/h3-6,15H,2,7-13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 1.63, 3 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-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 3239824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).