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

C23H28Cl2N4O6S — CID 157335846

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

2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide (PubChem CID 157335846) has the molecular formula C23H28Cl2N4O6S and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide
• PubChem CID: 157335846
• Molecular Formula: C23H28Cl2N4O6S
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.11
• IUPAC Name: 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCC(O)(C(N)=O)C(N)=O)cc2)C1
• InChI: InChI=1S/C23H28Cl2N4O6S/c1-29-12-18(17-10-15(24)11-20(25)19(17)13-29)14-2-4-16(5-3-14)36(33,34)28-7-9-35-8-6-23(32,21(26)30)22(27)31/h2-5,10-11,18,28,32H,6-9,12-13H2,1H3,(H2,26,30)(H2,27,31)
• InChIKey: BFVDVVTZNWPPMJ-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 165.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide?

The IUPAC name of 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide (CID 157335846) is 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide.

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

The canonical SMILES for 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCC(O)(C(N)=O)C(N)=O)cc2)C1.

What is the InChIKey of 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide?

The InChIKey is BFVDVVTZNWPPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O6S/c1-29-12-18(17-10-15(24)11-20(25)19(17)13-29)14-2-4-16(5-3-14)36(33,34)28-7-9-35-8-6-23(32,21(26)30)22(27)31/h2-5,10-11,18,28,32H,6-9,12-13H2,1H3,(H2,26,30)(H2,27,31).

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

2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide has a molecular weight of 559.47 g/mol, XLogP of 0.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide is sourced from PubChem (CID 157335846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).