2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

C23H25N3O3S — CID 25184554

About 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 25184554) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 25184554
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc(/C=C/S(=O)(=O)N2CCc3ccccc3C2C)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H25N3O3S/c1-17-15-25(16-24-17)22-9-8-19(14-23(22)29-3)11-13-30(27,28)26-12-10-20-6-4-5-7-21(20)18(26)2/h4-9,11,13-16,18H,10,12H2,1-3H3/b13-11+
• InChIKey: SQFGNAKEAAOAOE-ACCUITESSA-N
• XLogP: 4.11
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (CID 25184554) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is COc1cc(/C=C/S(=O)(=O)N2CCc3ccccc3C2C)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is SQFGNAKEAAOAOE-ACCUITESSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-15-25(16-24-17)22-9-8-19(14-23(22)29-3)11-13-30(27,28)26-12-10-20-6-4-5-7-21(20)18(26)2/h4-9,11,13-16,18H,10,12H2,1-3H3/b13-11+.

What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 423.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25184554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).