2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one

C16H15NO3S — CID 11472135

IUPAC2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-11-10-13-4-2-3-5-15(13)16(17)18/h2-9H,10-11H2,1H3
InChIKeyMBZNVSZGEYMEIJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.38
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one

2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one (PubChem CID 11472135) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
PubChem CID11472135
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-11-10-13-4-2-3-5-15(13)16(17)18/h2-9H,10-11H2,1H3
InChIKeyMBZNVSZGEYMEIJ-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
CID 1250744
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
1-(4-methylphenyl)sulfonyl-4-thiophen-2-yl-2,3-dihydropyridin-6-one
CID 164898018
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one (CID 11472135) is 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MBZNVSZGEYMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-11-10-13-4-2-3-5-15(13)16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one?
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 301.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11472135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).