4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

C34H40N6O6S — CID 59292715

About 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (PubChem CID 59292715) has the molecular formula C34H40N6O6S and a molecular weight of 660.80 g/mol. Its IUPAC name is 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
• PubChem CID: 59292715
• Molecular Formula: C34H40N6O6S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.27
• IUPAC Name: 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NCCCn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(-c3cccc(N4CCOCC4)c3)c2=O)cc1
• InChI: InChI=1S/C34H40N6O6S/c1-45-29-11-13-30(14-12-29)47(43,44)36-15-6-18-39-32(33(41)38-19-16-35-17-20-38)31(26-7-3-2-4-8-26)40(34(39)42)28-10-5-9-27(25-28)37-21-23-46-24-22-37/h2-5,7-14,25,35-36H,6,15-24H2,1H3
• InChIKey: BCQFYJHEUWROOZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (CID 59292715) is 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(-c3cccc(N4CCOCC4)c3)c2=O)cc1.

What is the InChIKey of 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The InChIKey is BCQFYJHEUWROOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6S/c1-45-29-11-13-30(14-12-29)47(43,44)36-15-6-18-39-32(33(41)38-19-16-35-17-20-38)31(26-7-3-2-4-8-26)40(34(39)42)28-10-5-9-27(25-28)37-21-23-46-24-22-37/h2-5,7-14,25,35-36H,6,15-24H2,1H3.

What are the key properties of 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 660.80 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 59292715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).