2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide

C13H16N2O4S2 — CID 106541882

IUPAC2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide
SMILESCOc1cc2ccnc(SCCS(N)(=O)=O)c2cc1OC
InChIInChI=1S/C13H16N2O4S2/c1-18-11-7-9-3-4-15-13(10(9)8-12(11)19-2)20-5-6-21(14,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17)
InChIKeyLNMYWNRDUHGWLU-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.63
Rot. Bonds6

About 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide

2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide (PubChem CID 106541882) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide.

Molecular Properties

Compound Name2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide
PubChem CID106541882
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide
SMILESCOc1cc2ccnc(SCCS(N)(=O)=O)c2cc1OC
InChIInChI=1S/C13H16N2O4S2/c1-18-11-7-9-3-4-15-13(10(9)8-12(11)19-2)20-5-6-21(14,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17)
InChIKeyLNMYWNRDUHGWLU-UHFFFAOYSA-N
XLogP1.63
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The IUPAC name of 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide (CID 106541882) is 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide.
What is the SMILES notation for 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The canonical SMILES for 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide is COc1cc2ccnc(SCCS(N)(=O)=O)c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The InChIKey is LNMYWNRDUHGWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-18-11-7-9-3-4-15-13(10(9)8-12(11)19-2)20-5-6-21(14,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide is sourced from PubChem (CID 106541882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).