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

C24H24Cl2N2O4PS+ — CID 135244860

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

[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium (PubChem CID 135244860) has the molecular formula C24H24Cl2N2O4PS+ and a molecular weight of 538.41 g/mol. Its IUPAC name is [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium
• PubChem CID: 135244860
• Molecular Formula: C24H24Cl2N2O4PS+
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.06
• IUPAC Name: [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCc3ccc(C[P+](=O)O)cc3)cc2)C1
• InChI: InChI=1S/C24H23Cl2N2O4PS/c1-28-13-22(21-10-19(25)11-24(26)23(21)14-28)18-6-8-20(9-7-18)34(31,32)27-12-16-2-4-17(5-3-16)15-33(29)30/h2-11,22,27H,12-15H2,1H3/p+1
• InChIKey: UDDCFOMHNDONPS-UHFFFAOYSA-O
• XLogP: 5.28
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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]methyl-hydroxy-oxophosphanium?

The IUPAC name of [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium (CID 135244860) is [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium.

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

The canonical SMILES for [4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCc3ccc(C[P+](=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]methyl-hydroxy-oxophosphanium?

The InChIKey is UDDCFOMHNDONPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23Cl2N2O4PS/c1-28-13-22(21-10-19(25)11-24(26)23(21)14-28)18-6-8-20(9-7-18)34(31,32)27-12-16-2-4-17(5-3-16)15-33(29)30/h2-11,22,27H,12-15H2,1H3/p+1.

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

[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium has a molecular weight of 538.41 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 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]methyl-hydroxy-oxophosphanium is sourced from PubChem (CID 135244860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).