2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide

C42H48ClN3O9S — CID 20820859

About 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide (PubChem CID 20820859) has the molecular formula C42H48ClN3O9S and a molecular weight of 806.38 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
• PubChem CID: 20820859
• Molecular Formula: C42H48ClN3O9S
• Molecular Weight: 806.38 g/mol
• Exact Mass: 805.28
• IUPAC Name: 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
• SMILES: CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)c2cc3ccccc3oc2=O)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c(Cl)c1
• InChI: InChI=1S/C42H48ClN3O9S/c1-3-5-6-7-8-9-10-11-12-18-25-56(52,53)31-23-24-34(33(43)27-31)44-38(48)36(37(47)32-26-30-21-16-17-22-35(30)55-41(32)50)46-39(49)40(54-4-2)45(42(46)51)28-29-19-14-13-15-20-29/h13-17,19-24,26-27,36,40H,3-12,18,25,28H2,1-2H3,(H,44,48)
• InChIKey: UEDUJJATHFAZGD-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 160.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.38
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide?

The IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide (CID 20820859) is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide.

What is the SMILES notation for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide?

The canonical SMILES for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)c2cc3ccccc3oc2=O)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c(Cl)c1.

What is the InChIKey of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide?

The InChIKey is UEDUJJATHFAZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN3O9S/c1-3-5-6-7-8-9-10-11-12-18-25-56(52,53)31-23-24-34(33(43)27-31)44-38(48)36(37(47)32-26-30-21-16-17-22-35(30)55-41(32)50)46-39(49)40(54-4-2)45(42(46)51)28-29-19-14-13-15-20-29/h13-17,19-24,26-27,36,40H,3-12,18,25,28H2,1-2H3,(H,44,48).

What are the key properties of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide?

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide has a molecular weight of 806.38 g/mol, XLogP of 8.16, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 20820859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).