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

C24H25Cl2N2O5PS — CID 67458822

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

[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid (PubChem CID 67458822) has the molecular formula C24H25Cl2N2O5PS and a molecular weight of 555.42 g/mol. Its IUPAC name is [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
• PubChem CID: 67458822
• Molecular Formula: C24H25Cl2N2O5PS
• Molecular Weight: 555.42 g/mol
• Exact Mass: 554.06
• IUPAC Name: [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCc3ccc(CP(=O)(O)O)cc3)cc2)C1
• InChI: InChI=1S/C24H25Cl2N2O5PS/c1-28-13-22(21-10-19(25)11-24(26)23(21)14-28)18-6-8-20(9-7-18)35(32,33)27-12-16-2-4-17(5-3-16)15-34(29,30)31/h2-11,22,27H,12-15H2,1H3,(H2,29,30,31)
• InChIKey: QIULHRWNQSXZNG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid (CID 67458822) is [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid.

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

The canonical SMILES for [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCc3ccc(CP(=O)(O)O)cc3)cc2)C1.

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

The InChIKey is QIULHRWNQSXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N2O5PS/c1-28-13-22(21-10-19(25)11-24(26)23(21)14-28)18-6-8-20(9-7-18)35(32,33)27-12-16-2-4-17(5-3-16)15-34(29,30)31/h2-11,22,27H,12-15H2,1H3,(H2,29,30,31).

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

[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid has a molecular weight of 555.42 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 67458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).