1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone

C19H21NO4S — CID 126797716

IUPAC1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccccc1CC(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C19H21NO4S/c1-25(23,24)18-9-5-3-7-15(18)12-19(22)20-11-10-14-6-2-4-8-16(14)17(20)13-21/h2-9,17,21H,10-13H2,1H3
InChIKeyXRPSCGSCWKLADY-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.75
Rot. Bonds4

About 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone

1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone (PubChem CID 126797716) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
PubChem CID126797716
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccccc1CC(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C19H21NO4S/c1-25(23,24)18-9-5-3-7-15(18)12-19(22)20-11-10-14-6-2-4-8-16(14)17(20)13-21/h2-9,17,21H,10-13H2,1H3
InChIKeyXRPSCGSCWKLADY-UHFFFAOYSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 126799114
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136564721
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
3-(furan-3-yl)-1-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99778026
2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 54409754
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 86798441

Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone (CID 126797716) is 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccccc1CC(=O)N1CCc2ccccc2C1CO.
What is the InChIKey of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone?
The InChIKey is XRPSCGSCWKLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-25(23,24)18-9-5-3-7-15(18)12-19(22)20-11-10-14-6-2-4-8-16(14)17(20)13-21/h2-9,17,21H,10-13H2,1H3.
What are the key properties of 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone?
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 126797716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).