7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one

C14H20N2O3S — CID 106724731

IUPAC7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCS(=O)(=O)CCN1CCc2ccc(N)cc2C1=O
InChIInChI=1S/C14H20N2O3S/c1-2-8-20(18,19)9-7-16-6-5-11-3-4-12(15)10-13(11)14(16)17/h3-4,10H,2,5-9,15H2,1H3
InChIKeyVHCVZAMCRGGENN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.09
Rot. Bonds5

About 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one

7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 106724731) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID106724731
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCS(=O)(=O)CCN1CCc2ccc(N)cc2C1=O
InChIInChI=1S/C14H20N2O3S/c1-2-8-20(18,19)9-7-16-6-5-11-3-4-12(15)10-13(11)14(16)17/h3-4,10H,2,5-9,15H2,1H3
InChIKeyVHCVZAMCRGGENN-UHFFFAOYSA-N
XLogP1.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
CID 106729407
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
CID 65253226
7-amino-2-[3-(2-methoxyethoxy)propyl]-3,4-dihydroisoquinolin-1-one
CID 103409761
7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
CID 79787698
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
7-amino-2-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 65161418
6-amino-2-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 82891912
1-(2-propylsulfonylethyl)-2,3-dihydroindol-4-amine
CID 106725995
2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 82130739
7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104797226
1-(2-ethylsulfonylethyl)-2,3-dihydroindol-7-amine
CID 114456285
1-(2-aminophenyl)-3-(2-propylsulfonylethyl)imidazolidin-2-one
CID 106724738

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one (CID 106724731) is 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one is CCCS(=O)(=O)CCN1CCc2ccc(N)cc2C1=O.
What is the InChIKey of 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is VHCVZAMCRGGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-8-20(18,19)9-7-16-6-5-11-3-4-12(15)10-13(11)14(16)17/h3-4,10H,2,5-9,15H2,1H3.
What are the key properties of 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 296.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 106724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).