[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid

C21H25Cl2N2O7PS — CID 67461069

About [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid

[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid (PubChem CID 67461069) has the molecular formula C21H25Cl2N2O7PS and a molecular weight of 551.39 g/mol. Its IUPAC name is [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid
• PubChem CID: 67461069
• Molecular Formula: C21H25Cl2N2O7PS
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.05
• IUPAC Name: [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid
• SMILES: CCOC(=O)CN(CP(=O)(O)O)S(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C21H25Cl2N2O7PS/c1-3-32-21(26)12-25(13-33(27,28)29)34(30,31)16-6-4-5-14(7-16)18-10-24(2)11-19-17(18)8-15(22)9-20(19)23/h4-9,18H,3,10-13H2,1-2H3,(H2,27,28,29)
• InChIKey: MFNIBCONEXAKKE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid?

The IUPAC name of [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid (CID 67461069) is [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid.

What is the SMILES notation for [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid?

The canonical SMILES for [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid is CCOC(=O)CN(CP(=O)(O)O)S(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid?

The InChIKey is MFNIBCONEXAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N2O7PS/c1-3-32-21(26)12-25(13-33(27,28)29)34(30,31)16-6-4-5-14(7-16)18-10-24(2)11-19-17(18)8-15(22)9-20(19)23/h4-9,18H,3,10-13H2,1-2H3,(H2,27,28,29).

What are the key properties of [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid?

[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid has a molecular weight of 551.39 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid is sourced from PubChem (CID 67461069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).