N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

C44H50F3N3O4SSi — CID 70034698

About N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (PubChem CID 70034698) has the molecular formula C44H50F3N3O4SSi and a molecular weight of 802.05 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
• PubChem CID: 70034698
• Molecular Formula: C44H50F3N3O4SSi
• Molecular Weight: 802.05 g/mol
• Exact Mass: 801.32
• IUPAC Name: N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
• SMILES: CC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c3ccc(C(F)(F)F)cc3n(Cc3ccccc3)c2c1)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1
• InChI: InChI=1S/C44H50F3N3O4SSi/c1-5-56(6-2,7-3)54-43(35-19-14-20-37(27-35)50(55(4,51)52)32-34-17-12-9-13-18-34)30-48-25-26-53-38-22-24-40-39-23-21-36(44(45,46)47)28-41(39)49(42(40)29-38)31-33-15-10-8-11-16-33/h8-24,27-29,43,48H,5-7,25-26,30-32H2,1-4H3/t43-/m0/s1
• InChIKey: KTXPFJNPBPTILN-QLKFWGTOSA-N
• XLogP: 10.56
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.05
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (CID 70034698) is N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is CC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c3ccc(C(F)(F)F)cc3n(Cc3ccccc3)c2c1)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1.

What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The InChIKey is KTXPFJNPBPTILN-QLKFWGTOSA-N. The full InChI is InChI=1S/C44H50F3N3O4SSi/c1-5-56(6-2,7-3)54-43(35-19-14-20-37(27-35)50(55(4,51)52)32-34-17-12-9-13-18-34)30-48-25-26-53-38-22-24-40-39-23-21-36(44(45,46)47)28-41(39)49(42(40)29-38)31-33-15-10-8-11-16-33/h8-24,27-29,43,48H,5-7,25-26,30-32H2,1-4H3/t43-/m0/s1.

What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide has a molecular weight of 802.05 g/mol, XLogP of 10.56, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70034698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).