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

C46H56Cl4N6O10S2 — CID 89051571

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

N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide (PubChem CID 89051571) has the molecular formula C46H56Cl4N6O10S2 and a molecular weight of 1058.93 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide
• PubChem CID: 89051571
• Molecular Formula: C46H56Cl4N6O10S2
• Molecular Weight: 1058.93 g/mol
• Exact Mass: 1056.23
• IUPAC Name: N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(=O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
• InChI: InChI=1S/C46H56Cl4N6O10S2/c1-55-27-39(37-23-33(47)25-43(49)41(37)29-55)31-3-7-35(8-4-31)67(59,60)53-13-17-65-21-19-63-15-11-51-45(57)46(58)52-12-16-64-20-22-66-18-14-54-68(61,62)36-9-5-32(6-10-36)40-28-56(2)30-42-38(40)24-34(48)26-44(42)50/h3-10,23-26,39-40,53-54H,11-22,27-30H2,1-2H3,(H,51,57)(H,52,58)
• InChIKey: PNQBISQEUAHSEQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 193.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide (CID 89051571) is N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide.

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

The canonical SMILES for N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(=O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.

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

The InChIKey is PNQBISQEUAHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56Cl4N6O10S2/c1-55-27-39(37-23-33(47)25-43(49)41(37)29-55)31-3-7-35(8-4-31)67(59,60)53-13-17-65-21-19-63-15-11-51-45(57)46(58)52-12-16-64-20-22-66-18-14-54-68(61,62)36-9-5-32(6-10-36)40-28-56(2)30-42-38(40)24-34(48)26-44(42)50/h3-10,23-26,39-40,53-54H,11-22,27-30H2,1-2H3,(H,51,57)(H,52,58).

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

N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide has a molecular weight of 1058.93 g/mol, XLogP of 5.01, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide is sourced from PubChem (CID 89051571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).