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

C28H38Cl2N4O7S — CID 142709942

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]butanediamide

2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 142709942) has the molecular formula C28H38Cl2N4O7S and a molecular weight of 645.61 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]butanediamide.

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]butanediamide
• PubChem CID: 142709942
• Molecular Formula: C28H38Cl2N4O7S
• Molecular Weight: 645.61 g/mol
• Exact Mass: 644.18
• 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]butanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCC(CC(N)=O)C(N)=O)c2)C1
• InChI: InChI=1S/C28H38Cl2N4O7S/c1-34-17-24(23-15-21(29)16-26(30)25(23)18-34)19-3-2-4-22(13-19)42(37,38)33-6-8-40-10-12-41-11-9-39-7-5-20(28(32)36)14-27(31)35/h2-4,13,15-16,20,24,33H,5-12,14,17-18H2,1H3,(H2,31,35)(H2,32,36)
• InChIKey: IELBBICNFWXZQS-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 163.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	2.27
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]butanediamide?

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]butanediamide (CID 142709942) 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]butanediamide.

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]butanediamide?

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]butanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCC(CC(N)=O)C(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]butanediamide?

The InChIKey is IELBBICNFWXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O7S/c1-34-17-24(23-15-21(29)16-26(30)25(23)18-34)19-3-2-4-22(13-19)42(37,38)33-6-8-40-10-12-41-11-9-39-7-5-20(28(32)36)14-27(31)35/h2-4,13,15-16,20,24,33H,5-12,14,17-18H2,1H3,(H2,31,35)(H2,32,36).

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]butanediamide?

2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 645.61 g/mol, XLogP of 2.27, 18 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]butanediamide is sourced from PubChem (CID 142709942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).