2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide

C29H46BrClN2O8SSi2 — CID 69202233

About 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide (PubChem CID 69202233) has the molecular formula C29H46BrClN2O8SSi2 and a molecular weight of 754.29 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
• PubChem CID: 69202233
• Molecular Formula: C29H46BrClN2O8SSi2
• Molecular Weight: 754.29 g/mol
• Exact Mass: 752.14
• IUPAC Name: 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
• SMILES: C[Si](C)(C)CCOCOc1ccc([C@H](O)CNC(=O)COc2ccc(Br)cc2Cl)cc1N(COCC[Si](C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C29H46BrClN2O8SSi2/c1-42(36,37)33(20-38-12-14-43(2,3)4)25-16-22(8-10-28(25)41-21-39-13-15-44(5,6)7)26(34)18-32-29(35)19-40-27-11-9-23(30)17-24(27)31/h8-11,16-17,26,34H,12-15,18-21H2,1-7H3,(H,32,35)/t26-/m1/s1
• InChIKey: WXJZUWUQFSZQAH-AREMUKBSSA-N
• XLogP: 6.10
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.29
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide (CID 69202233) is 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide is C[Si](C)(C)CCOCOc1ccc([C@H](O)CNC(=O)COc2ccc(Br)cc2Cl)cc1N(COCC[Si](C)(C)C)S(C)(=O)=O.

What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?

The InChIKey is WXJZUWUQFSZQAH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H46BrClN2O8SSi2/c1-42(36,37)33(20-38-12-14-43(2,3)4)25-16-22(8-10-28(25)41-21-39-13-15-44(5,6)7)26(34)18-32-29(35)19-40-27-11-9-23(30)17-24(27)31/h8-11,16-17,26,34H,12-15,18-21H2,1-7H3,(H,32,35)/t26-/m1/s1.

What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?

2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide has a molecular weight of 754.29 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 69202233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).