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

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Related Compounds

2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
CID 106541881
1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline
CID 106540282
6,7-dimethoxy-1-methylisoquinoline
CID 20725
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
2-(1-methylimidazo[4,5-c]pyridin-4-yl)sulfanylethanesulfonamide
CID 103386257
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
7-bromo-6-methoxy-1-methylisoquinoline
CID 84707562
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624

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).