2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H19NO3S — CID 978260

IUPAC2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO3S/c20-18(14-23(21,22)13-15-6-2-1-3-7-15)19-11-10-16-8-4-5-9-17(16)12-19/h1-9H,10-14H2
InChIKeySDEOOQMDBUTZDC-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.19
Rot. Bonds4

About 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 978260) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID978260
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO3S/c20-18(14-23(21,22)13-15-6-2-1-3-7-15)19-11-10-16-8-4-5-9-17(16)12-19/h1-9H,10-14H2
InChIKeySDEOOQMDBUTZDC-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-(1-(Phenylsulfonyl)cyclobutyl)propyl)-1,2,3,4-tetrahydroisoquinoline
CID 11199511
N-benzyl-N-ethyl-2-(phenylsulfonyl)acetamide
CID 2984897
2-(Benzylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 669275
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
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone
CID 3239824
2-{[1-(Propylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243177
3-Benzyl-2-(4-(methylsulfonyl)phenyl)-1,3-thiazinan-4-one
CID 44224202
2-(4-(Methylsulfonyl)phenyl)-3-phenethyl-1,3-thiazinan-4-one
CID 54584102
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 674966
2-(2-Phenylethenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 694380
2-(3-(Ethylsulfinyl)propyl)-1,2,3,4-tetrahydroisoquinoline
CID 31951

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 978260) is 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SDEOOQMDBUTZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(14-23(21,22)13-15-6-2-1-3-7-15)19-11-10-16-8-4-5-9-17(16)12-19/h1-9H,10-14H2.
What are the key properties of 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 329.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 978260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).