4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide

C34H39N5O5S — CID 58807114

About 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide

4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 58807114) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
• PubChem CID: 58807114
• Molecular Formula: C34H39N5O5S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.27
• IUPAC Name: 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCCNc2cc(C)nc3ccc(OC)cc23)CCNc2cc(C)nc3ccc(OC)cc23)cc1
• InChI: InChI=1S/C34H39N5O5S/c1-23-19-33(29-21-26(43-4)9-13-31(29)37-23)35-15-6-17-39(45(40,41)28-11-7-25(42-3)8-12-28)18-16-36-34-20-24(2)38-32-14-10-27(44-5)22-30(32)34/h7-14,19-22H,6,15-18H2,1-5H3,(H,35,37)(H,36,38)
• InChIKey: ZNROBULAGRSUPG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (CID 58807114) is 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCNc2cc(C)nc3ccc(OC)cc23)CCNc2cc(C)nc3ccc(OC)cc23)cc1.

What is the InChIKey of 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?

The InChIKey is ZNROBULAGRSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-23-19-33(29-21-26(43-4)9-13-31(29)37-23)35-15-6-17-39(45(40,41)28-11-7-25(42-3)8-12-28)18-16-36-34-20-24(2)38-32-14-10-27(44-5)22-30(32)34/h7-14,19-22H,6,15-18H2,1-5H3,(H,35,37)(H,36,38).

What are the key properties of 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?

4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 629.78 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 58807114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).