2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide

C12H14N2O3S2 — CID 106541881

IUPAC2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
SMILESCOc1cccc2c(SCCS(N)(=O)=O)nccc12
InChIInChI=1S/C12H14N2O3S2/c1-17-11-4-2-3-10-9(11)5-6-14-12(10)18-7-8-19(13,15)16/h2-6H,7-8H2,1H3,(H2,13,15,16)
InChIKeyFFQNQLVWEAASQJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.62
Rot. Bonds5

About 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide

2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide (PubChem CID 106541881) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide.

Molecular Properties

Compound Name2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
PubChem CID106541881
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
SMILESCOc1cccc2c(SCCS(N)(=O)=O)nccc12
InChIInChI=1S/C12H14N2O3S2/c1-17-11-4-2-3-10-9(11)5-6-14-12(10)18-7-8-19(13,15)16/h2-6H,7-8H2,1H3,(H2,13,15,16)
InChIKeyFFQNQLVWEAASQJ-UHFFFAOYSA-N
XLogP1.62
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The IUPAC name of 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide (CID 106541881) is 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide.
What is the SMILES notation for 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The canonical SMILES for 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide is COc1cccc2c(SCCS(N)(=O)=O)nccc12.
What is the InChIKey of 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
The InChIKey is FFQNQLVWEAASQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-17-11-4-2-3-10-9(11)5-6-14-12(10)18-7-8-19(13,15)16/h2-6H,7-8H2,1H3,(H2,13,15,16).
What are the key properties of 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide?
2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide has a molecular weight of 298.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide is sourced from PubChem (CID 106541881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).