N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide

C53H62F3N3O7S3Si2 — CID 87125178

About N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide

N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide (PubChem CID 87125178) has the molecular formula C53H62F3N3O7S3Si2 and a molecular weight of 1062.46 g/mol. Its IUPAC name is N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide.

Molecular Properties

• Compound Name: N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide
• PubChem CID: 87125178
• Molecular Formula: C53H62F3N3O7S3Si2
• Molecular Weight: 1062.46 g/mol
• Exact Mass: 1061.32
• IUPAC Name: N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide
• SMILES: CC(C)(C)[Si](OCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H62F3N3O7S3Si2/c1-51(2,3)70(44-24-14-8-15-25-44,45-26-16-9-17-27-45)65-36-34-59(35-37-66-71(52(4,5)6,46-28-18-10-19-29-46)47-30-20-11-21-31-47)50(60)38-41(40-67-42-22-12-7-13-23-42)58-48-33-32-43(69(57,63)64)39-49(48)68(61,62)53(54,55)56/h7-33,39,41,58H,34-38,40H2,1-6H3,(H2,57,63,64)
• InChIKey: SVMTWRZHUGSGMA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 145.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.46
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide?

The IUPAC name of N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide (CID 87125178) is N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide.

What is the SMILES notation for N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide?

The canonical SMILES for N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide is CC(C)(C)[Si](OCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.

What is the InChIKey of N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide?

The InChIKey is SVMTWRZHUGSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F3N3O7S3Si2/c1-51(2,3)70(44-24-14-8-15-25-44,45-26-16-9-17-27-45)65-36-34-59(35-37-66-71(52(4,5)6,46-28-18-10-19-29-46)47-30-20-11-21-31-47)50(60)38-41(40-67-42-22-12-7-13-23-42)58-48-33-32-43(69(57,63)64)39-49(48)68(61,62)53(54,55)56/h7-33,39,41,58H,34-38,40H2,1-6H3,(H2,57,63,64).

What are the key properties of N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide?

N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide has a molecular weight of 1062.46 g/mol, XLogP of 8.57, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanamide is sourced from PubChem (CID 87125178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).