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

C19H23Cl2N2O5PS — CID 67458816

IUPAC3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCCP(=O)(O)O)c2)C1
InChIInChI=1S/C19H23Cl2N2O5PS/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-2-5-15(8-13)30(27,28)22-6-3-7-29(24,25)26/h2,4-5,8-10,17,22H,3,6-7,11-12H2,1H3,(H2,24,25,26)
InChIKeyCCCMWNZEQUNHDX-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.42
Rot. Bonds7

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

3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid (PubChem CID 67458816) has the molecular formula C19H23Cl2N2O5PS and a molecular weight of 493.35 g/mol. Its IUPAC name is 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid
PubChem CID67458816
Molecular FormulaC19H23Cl2N2O5PS
Molecular Weight493.35 g/mol
Exact Mass492.04
IUPAC Name3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCCP(=O)(O)O)c2)C1
InChIInChI=1S/C19H23Cl2N2O5PS/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-2-5-15(8-13)30(27,28)22-6-3-7-29(24,25)26/h2,4-5,8-10,17,22H,3,6-7,11-12H2,1H3,(H2,24,25,26)
InChIKeyCCCMWNZEQUNHDX-UHFFFAOYSA-N
XLogP3.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid (CID 67458816) is 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCCP(=O)(O)O)c2)C1.
What is the InChIKey of 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid?
The InChIKey is CCCMWNZEQUNHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N2O5PS/c1-23-11-17(16-9-14(20)10-19(21)18(16)12-23)13-4-2-5-15(8-13)30(27,28)22-6-3-7-29(24,25)26/h2,4-5,8-10,17,22H,3,6-7,11-12H2,1H3,(H2,24,25,26).
What are the key properties of 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid?
3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid has a molecular weight of 493.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propylphosphonic acid is sourced from PubChem (CID 67458816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).