6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine

C18H17BrN2O3S — CID 171500969

IUPAC6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCS(=O)(=O)c1ccc(Nc2nccc3cc(OCCBr)ccc23)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-25(22,23)16-5-2-14(3-6-16)21-18-17-7-4-15(24-11-9-19)12-13(17)8-10-20-18/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyUKKMHINLNJLYIV-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.16
Rot. Bonds6

About 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine

6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine (PubChem CID 171500969) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine
PubChem CID171500969
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCS(=O)(=O)c1ccc(Nc2nccc3cc(OCCBr)ccc23)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-25(22,23)16-5-2-14(3-6-16)21-18-17-7-4-15(24-11-9-19)12-13(17)8-10-20-18/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyUKKMHINLNJLYIV-UHFFFAOYSA-N
XLogP4.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine?
The IUPAC name of 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine (CID 171500969) is 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine.
What is the SMILES notation for 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine?
The canonical SMILES for 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine is CS(=O)(=O)c1ccc(Nc2nccc3cc(OCCBr)ccc23)cc1.
What is the InChIKey of 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine?
The InChIKey is UKKMHINLNJLYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-25(22,23)16-5-2-14(3-6-16)21-18-17-7-4-15(24-11-9-19)12-13(17)8-10-20-18/h2-8,10,12H,9,11H2,1H3,(H,20,21).
What are the key properties of 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine?
6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine has a molecular weight of 421.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 171500969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).