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

C28H30Cl2N4O5S — CID 175036269

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

2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 175036269) has the molecular formula C28H30Cl2N4O5S and a molecular weight of 605.54 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]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 175036269
• Molecular Formula: C28H30Cl2N4O5S
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.13
• IUPAC Name: 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCc3cc(C(N)=O)ccc3C(N)=O)cc2)C1
• InChI: InChI=1S/C28H30Cl2N4O5S/c1-34-15-24(23-13-20(29)14-26(30)25(23)16-34)17-2-5-21(6-3-17)40(37,38)33-9-11-39-10-8-18-12-19(27(31)35)4-7-22(18)28(32)36/h2-7,12-14,24,33H,8-11,15-16H2,1H3,(H2,31,35)(H2,32,36)
• InChIKey: AKGGNDBRAOOKIL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 144.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 175036269) is 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide.

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]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCc3cc(C(N)=O)ccc3C(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]benzene-1,4-dicarboxamide?

The InChIKey is AKGGNDBRAOOKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5S/c1-34-15-24(23-13-20(29)14-26(30)25(23)16-34)17-2-5-21(6-3-17)40(37,38)33-9-11-39-10-8-18-12-19(27(31)35)4-7-22(18)28(32)36/h2-7,12-14,24,33H,8-11,15-16H2,1H3,(H2,31,35)(H2,32,36).

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]benzene-1,4-dicarboxamide?

2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 605.54 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]benzene-1,4-dicarboxamide is sourced from PubChem (CID 175036269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).