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

C22H21Cl2N2O5PS — CID 67460897

IUPAC[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(P(=O)(O)O)cc3)cc2)C1
InChIInChI=1S/C22H21Cl2N2O5PS/c1-26-12-20(19-10-15(23)11-22(24)21(19)13-26)14-2-8-18(9-3-14)33(30,31)25-16-4-6-17(7-5-16)32(27,28)29/h2-11,20,25H,12-13H2,1H3,(H2,27,28,29)
InChIKeyMSNYUACSGVKSQW-UHFFFAOYSA-N
MW527.37 g/mol
LogP4.17
Rot. Bonds5

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

[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid (PubChem CID 67460897) has the molecular formula C22H21Cl2N2O5PS and a molecular weight of 527.37 g/mol. Its IUPAC name is [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid
PubChem CID67460897
Molecular FormulaC22H21Cl2N2O5PS
Molecular Weight527.37 g/mol
Exact Mass526.03
IUPAC Name[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(P(=O)(O)O)cc3)cc2)C1
InChIInChI=1S/C22H21Cl2N2O5PS/c1-26-12-20(19-10-15(23)11-22(24)21(19)13-26)14-2-8-18(9-3-14)33(30,31)25-16-4-6-17(7-5-16)32(27,28)29/h2-11,20,25H,12-13H2,1H3,(H2,27,28,29)
InChIKeyMSNYUACSGVKSQW-UHFFFAOYSA-N
XLogP4.17
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 54.17
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]phosphonic acid?
The IUPAC name of [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid (CID 67460897) is [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid?
The canonical SMILES for [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(P(=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]phosphonic acid?
The InChIKey is MSNYUACSGVKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N2O5PS/c1-26-12-20(19-10-15(23)11-22(24)21(19)13-26)14-2-8-18(9-3-14)33(30,31)25-16-4-6-17(7-5-16)32(27,28)29/h2-11,20,25H,12-13H2,1H3,(H2,27,28,29).
What are the key properties of [4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid?
[4-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]phenyl]phosphonic acid has a molecular weight of 527.37 g/mol, XLogP of 4.17, 5 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]phosphonic acid is sourced from PubChem (CID 67460897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).