3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide

C36H38N2O6S — CID 158738608

About 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide

3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide (PubChem CID 158738608) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide
• PubChem CID: 158738608
• Molecular Formula: C36H38N2O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.25
• IUPAC Name: 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide
• SMILES: COc1cccc(C(=O)NCCCc2cccc(CS(=O)(=O)c3cc(-c4cccc(C(=O)N5CCCC5)c4)ccc3OC)c2)c1
• InChI: InChI=1S/C36H38N2O6S/c1-43-32-15-7-13-30(23-32)35(39)37-18-8-11-26-9-5-10-27(21-26)25-45(41,42)34-24-29(16-17-33(34)44-2)28-12-6-14-31(22-28)36(40)38-19-3-4-20-38/h5-7,9-10,12-17,21-24H,3-4,8,11,18-20,25H2,1-2H3,(H,37,39)
• InChIKey: ILZNXAGQVNSPAB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
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 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide (CID 158738608) is 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide is COc1cccc(C(=O)NCCCc2cccc(CS(=O)(=O)c3cc(-c4cccc(C(=O)N5CCCC5)c4)ccc3OC)c2)c1.

What is the InChIKey of 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide?

The InChIKey is ILZNXAGQVNSPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-43-32-15-7-13-30(23-32)35(39)37-18-8-11-26-9-5-10-27(21-26)25-45(41,42)34-24-29(16-17-33(34)44-2)28-12-6-14-31(22-28)36(40)38-19-3-4-20-38/h5-7,9-10,12-17,21-24H,3-4,8,11,18-20,25H2,1-2H3,(H,37,39).

What are the key properties of 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide?

3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide has a molecular weight of 626.78 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide is sourced from PubChem (CID 158738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).