3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide

C36H44F2N3O6PS — CID 87567662

About 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide

3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide (PubChem CID 87567662) has the molecular formula C36H44F2N3O6PS and a molecular weight of 715.80 g/mol. Its IUPAC name is 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
• PubChem CID: 87567662
• Molecular Formula: C36H44F2N3O6PS
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.27
• IUPAC Name: 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
• SMILES: CCOP(=O)(OCC)C(F)(F)c1ccc(CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NCCCCc2ccccc2)cc1
• InChI: InChI=1S/C36H44F2N3O6PS/c1-5-46-48(43,47-6-2)36(37,38)29-23-21-28(22-24-29)26-32(35(42)39-25-11-10-16-27-14-8-7-9-15-27)40-49(44,45)34-20-13-17-30-31(34)18-12-19-33(30)41(3)4/h7-9,12-15,17-24,32,40H,5-6,10-11,16,25-26H2,1-4H3,(H,39,42)
• InChIKey: YUUGGKGLRZXBSB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide?

The IUPAC name of 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide (CID 87567662) is 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide.

What is the SMILES notation for 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide?

The canonical SMILES for 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide is CCOP(=O)(OCC)C(F)(F)c1ccc(CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NCCCCc2ccccc2)cc1.

What is the InChIKey of 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide?

The InChIKey is YUUGGKGLRZXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N3O6PS/c1-5-46-48(43,47-6-2)36(37,38)29-23-21-28(22-24-29)26-32(35(42)39-25-11-10-16-27-14-8-7-9-15-27)40-49(44,45)34-20-13-17-30-31(34)18-12-19-33(30)41(3)4/h7-9,12-15,17-24,32,40H,5-6,10-11,16,25-26H2,1-4H3,(H,39,42).

What are the key properties of 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide?

3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide has a molecular weight of 715.80 g/mol, XLogP of 7.25, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide is sourced from PubChem (CID 87567662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).