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

C17H19Cl2N2O5PS — CID 67457939

IUPAC[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCP(=O)(O)O)cc2)C1
InChIInChI=1S/C17H19Cl2N2O5PS/c1-21-8-15(14-6-12(18)7-17(19)16(14)9-21)11-2-4-13(5-3-11)28(25,26)20-10-27(22,23)24/h2-7,15,20H,8-10H2,1H3,(H2,22,23,24)
InChIKeyJRYBFJCWMHVIMX-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.98
Rot. Bonds5

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

[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid (PubChem CID 67457939) has the molecular formula C17H19Cl2N2O5PS and a molecular weight of 465.30 g/mol. Its IUPAC name is [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid
PubChem CID67457939
Molecular FormulaC17H19Cl2N2O5PS
Molecular Weight465.30 g/mol
Exact Mass464.01
IUPAC Name[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCP(=O)(O)O)cc2)C1
InChIInChI=1S/C17H19Cl2N2O5PS/c1-21-8-15(14-6-12(18)7-17(19)16(14)9-21)11-2-4-13(5-3-11)28(25,26)20-10-27(22,23)24/h2-7,15,20H,8-10H2,1H3,(H2,22,23,24)
InChIKeyJRYBFJCWMHVIMX-UHFFFAOYSA-N
XLogP2.98
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.98
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-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid?
The IUPAC name of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid (CID 67457939) is [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCP(=O)(O)O)cc2)C1.
What is the InChIKey of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid?
The InChIKey is JRYBFJCWMHVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N2O5PS/c1-21-8-15(14-6-12(18)7-17(19)16(14)9-21)11-2-4-13(5-3-11)28(25,26)20-10-27(22,23)24/h2-7,15,20H,8-10H2,1H3,(H2,22,23,24).
What are the key properties of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid?
[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid has a molecular weight of 465.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methylphosphonic acid is sourced from PubChem (CID 67457939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).