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

C23H23Cl2N2O5PS — CID 67457748

IUPAC[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(CP(=O)(O)O)cc3)cc2)C1
InChIInChI=1S/C23H23Cl2N2O5PS/c1-27-12-21(20-10-17(24)11-23(25)22(20)13-27)16-4-8-19(9-5-16)34(31,32)26-18-6-2-15(3-7-18)14-33(28,29)30/h2-11,21,26H,12-14H2,1H3,(H2,28,29,30)
InChIKeyHYYPUOCVUWYCCT-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.05
Rot. Bonds6

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

[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid (PubChem CID 67457748) has the molecular formula C23H23Cl2N2O5PS and a molecular weight of 541.39 g/mol. Its IUPAC name is [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid
PubChem CID67457748
Molecular FormulaC23H23Cl2N2O5PS
Molecular Weight541.39 g/mol
Exact Mass540.04
IUPAC Name[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(CP(=O)(O)O)cc3)cc2)C1
InChIInChI=1S/C23H23Cl2N2O5PS/c1-27-12-21(20-10-17(24)11-23(25)22(20)13-27)16-4-8-19(9-5-16)34(31,32)26-18-6-2-15(3-7-18)14-33(28,29)30/h2-11,21,26H,12-14H2,1H3,(H2,28,29,30)
InChIKeyHYYPUOCVUWYCCT-UHFFFAOYSA-N
XLogP5.05
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid (CID 67457748) is [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]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]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(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]phenyl]methylphosphonic acid?
The InChIKey is HYYPUOCVUWYCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N2O5PS/c1-27-12-21(20-10-17(24)11-23(25)22(20)13-27)16-4-8-19(9-5-16)34(31,32)26-18-6-2-15(3-7-18)14-33(28,29)30/h2-11,21,26H,12-14H2,1H3,(H2,28,29,30).
What are the key properties of [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid?
[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]methylphosphonic acid has a molecular weight of 541.39 g/mol, XLogP of 5.05, 6 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]phenyl]methylphosphonic acid is sourced from PubChem (CID 67457748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).