2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine

C12H18N2O3S — CID 55014169

IUPAC2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOCCS(=O)(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C12H18N2O3S/c1-17-7-8-18(15,16)14-6-5-11-10(9-14)3-2-4-12(11)13/h2-4H,5-9,13H2,1H3
InChIKeyCRXHQVALZAAFGT-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.60
Rot. Bonds4

About 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine

2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 55014169) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID55014169
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOCCS(=O)(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C12H18N2O3S/c1-17-7-8-18(15,16)14-6-5-11-10(9-14)3-2-4-12(11)13/h2-4H,5-9,13H2,1H3
InChIKeyCRXHQVALZAAFGT-UHFFFAOYSA-N
XLogP0.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.60
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

8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816263
5-amino-N-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816018
2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557728
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017681
2-(2-methoxyethylsulfonyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110307849
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103465020
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 79998142
4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365799
2-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 106551994

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 55014169) is 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine is COCCS(=O)(=O)N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is CRXHQVALZAAFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-7-8-18(15,16)14-6-5-11-10(9-14)3-2-4-12(11)13/h2-4H,5-9,13H2,1H3.
What are the key properties of 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 270.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 55014169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).