4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline

C24H19NO3S — CID 12035442

IUPAC4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline
SMILESCOc1ccccc1-c1ncc2ccccc2c1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO3S/c1-28-23-14-8-7-13-22(23)24-21(20-12-6-5-9-18(20)17-25-24)15-16-29(26,27)19-10-3-2-4-11-19/h2-17H,1H3/b16-15+
InChIKeySJMYDUXHGOEGMR-FOCLMDBBSA-N
MW401.49 g/mol
LogP5.36
Rot. Bonds5

About 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline

4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline (PubChem CID 12035442) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline
PubChem CID12035442
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline
SMILESCOc1ccccc1-c1ncc2ccccc2c1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO3S/c1-28-23-14-8-7-13-22(23)24-21(20-12-6-5-9-18(20)17-25-24)15-16-29(26,27)19-10-3-2-4-11-19/h2-17H,1H3/b16-15+
InChIKeySJMYDUXHGOEGMR-FOCLMDBBSA-N
XLogP5.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
CID 102229164
[(E)-2-ethoxyethenyl]sulfonylbenzene
CID 13177777
1,2-dimethoxy-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 149234765
1-(2-methoxyphenyl)-3,4-diphenylisoquinoline
CID 102102468
1-[2-(2-methoxyphenyl)phenyl]naphthalene
CID 175027379
N-[2-(2-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]benzenesulfonamide
CID 42694879
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138
5-(2-methoxyphenyl)-3-methyl-2-phenylpyrazine
CID 68842522
5-methoxyisoquinoline-3-carbaldehyde
CID 91262659
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036231
4-chloro-3-iodo-2-(2-methoxyphenyl)quinoline
CID 139213783

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline?
The IUPAC name of 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline (CID 12035442) is 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline.
What is the SMILES notation for 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline?
The canonical SMILES for 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline is COc1ccccc1-c1ncc2ccccc2c1/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline?
The InChIKey is SJMYDUXHGOEGMR-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-28-23-14-8-7-13-22(23)24-21(20-12-6-5-9-18(20)17-25-24)15-16-29(26,27)19-10-3-2-4-11-19/h2-17H,1H3/b16-15+.
What are the key properties of 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline?
4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline has a molecular weight of 401.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline is sourced from PubChem (CID 12035442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).