N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide

C37H38IN5O7S — CID 71098969

About N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide

N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide (PubChem CID 71098969) has the molecular formula C37H38IN5O7S and a molecular weight of 823.71 g/mol. Its IUPAC name is N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide
• PubChem CID: 71098969
• Molecular Formula: C37H38IN5O7S
• Molecular Weight: 823.71 g/mol
• Exact Mass: 823.15
• IUPAC Name: N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(I)cc23)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1
• InChI: InChI=1S/C37H38IN5O7S/c1-24-20-31(29-21-26(38)10-15-30(29)40-24)39-17-19-43(51(46,47)28-13-11-27(48-2)12-14-28)18-16-36(44)41-32-22-35(50-4)33(23-34(32)49-3)42-37(45)25-8-6-5-7-9-25/h5-15,20-23H,16-19H2,1-4H3,(H,39,40)(H,41,44)(H,42,45)
• InChIKey: MHQFYXRVOGTFRE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The IUPAC name of N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide (CID 71098969) is N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide.

What is the SMILES notation for N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The canonical SMILES for N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(I)cc23)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1.

What is the InChIKey of N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The InChIKey is MHQFYXRVOGTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38IN5O7S/c1-24-20-31(29-21-26(38)10-15-30(29)40-24)39-17-19-43(51(46,47)28-13-11-27(48-2)12-14-28)18-16-36(44)41-32-22-35(50-4)33(23-34(32)49-3)42-37(45)25-8-6-5-7-9-25/h5-15,20-23H,16-19H2,1-4H3,(H,39,40)(H,41,44)(H,42,45).

What are the key properties of N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide has a molecular weight of 823.71 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 71098969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).