N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide

C22H26N2O6S — CID 1253389

IUPACN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12
InChIInChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3
InChIKeyLWJWOOSNRIMNJG-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.62
Rot. Bonds9

About N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide

N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide (PubChem CID 1253389) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide
PubChem CID1253389
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12
InChIInChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3
InChIKeyLWJWOOSNRIMNJG-UHFFFAOYSA-N
XLogP3.62
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide?
The IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide (CID 1253389) is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12.
What is the InChIKey of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide?
The InChIKey is LWJWOOSNRIMNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3.
What are the key properties of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide?
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanesulfonamide is sourced from PubChem (CID 1253389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).