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

C32H38Cl2N4O7S — CID 142709945

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

2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide (PubChem CID 142709945) has the molecular formula C32H38Cl2N4O7S and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 142709945
• Molecular Formula: C32H38Cl2N4O7S
• Molecular Weight: 693.65 g/mol
• Exact Mass: 692.18
• IUPAC Name: 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCc3c(C(N)=O)cccc3C(N)=O)c2)C1
• InChI: InChI=1S/C32H38Cl2N4O7S/c1-38-19-28(27-17-22(33)18-30(34)29(27)20-38)21-4-2-5-23(16-21)46(41,42)37-9-11-44-13-15-45-14-12-43-10-8-24-25(31(35)39)6-3-7-26(24)32(36)40/h2-7,16-18,28,37H,8-15,19-20H2,1H3,(H2,35,39)(H2,36,40)
• InChIKey: JNHQXXGTRXAVQO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 163.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide (CID 142709945) is 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCc3c(C(N)=O)cccc3C(N)=O)c2)C1.

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

The InChIKey is JNHQXXGTRXAVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O7S/c1-38-19-28(27-17-22(33)18-30(34)29(27)20-38)21-4-2-5-23(16-21)46(41,42)37-9-11-44-13-15-45-14-12-43-10-8-24-25(31(35)39)6-3-7-26(24)32(36)40/h2-7,16-18,28,37H,8-15,19-20H2,1H3,(H2,35,39)(H2,36,40).

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

2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 693.65 g/mol, XLogP of 3.34, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 142709945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).