2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide

C37H65BrN2O8SSi3 — CID 69202850

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
SMILESCC[Si](CC)(CC)O[C@@H](CNC(=O)COc1c(C)cc(Br)cc1C)c1ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C37H65BrN2O8SSi3/c1-13-52(14-2,15-3)48-35(25-39-36(41)26-46-37-29(4)22-32(38)23-30(37)5)31-16-17-34(47-28-45-19-21-51(10,11)12)33(24-31)40(49(6,42)43)27-44-18-20-50(7,8)9/h16-17,22-24,35H,13-15,18-21,25-28H2,1-12H3,(H,39,41)/t35-/m0/s1
InChIKeyGUYALOIAFLYINI-DHUJRADRSA-N
MW862.16 g/mol
LogP9.09
Rot. Bonds24

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide (PubChem CID 69202850) has the molecular formula C37H65BrN2O8SSi3 and a molecular weight of 862.16 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
PubChem CID69202850
Molecular FormulaC37H65BrN2O8SSi3
Molecular Weight862.16 g/mol
Exact Mass860.30
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
SMILESCC[Si](CC)(CC)O[C@@H](CNC(=O)COc1c(C)cc(Br)cc1C)c1ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C37H65BrN2O8SSi3/c1-13-52(14-2,15-3)48-35(25-39-36(41)26-46-37-29(4)22-32(38)23-30(37)5)31-16-17-34(47-28-45-19-21-51(10,11)12)33(24-31)40(49(6,42)43)27-44-18-20-50(7,8)9/h16-17,22-24,35H,13-15,18-21,25-28H2,1-12H3,(H,39,41)/t35-/m0/s1
InChIKeyGUYALOIAFLYINI-DHUJRADRSA-N
XLogP9.09
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.16
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(4-bromo-2-methoxyphenoxy)-N-[2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 23134288
2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 23134095
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 69202233
2-(4-bromo-2-chlorophenoxy)-N-[(2R)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 69202231
N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 23134299
2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 69202322
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 19175976
2-(4-bromo-2,6-dimethylphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 54776621
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
CID 70120038
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide (CID 69202850) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide is CC[Si](CC)(CC)O[C@@H](CNC(=O)COc1c(C)cc(Br)cc1C)c1ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide?
The InChIKey is GUYALOIAFLYINI-DHUJRADRSA-N. The full InChI is InChI=1S/C37H65BrN2O8SSi3/c1-13-52(14-2,15-3)48-35(25-39-36(41)26-46-37-29(4)22-32(38)23-30(37)5)31-16-17-34(47-28-45-19-21-51(10,11)12)33(24-31)40(49(6,42)43)27-44-18-20-50(7,8)9/h16-17,22-24,35H,13-15,18-21,25-28H2,1-12H3,(H,39,41)/t35-/m0/s1.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide has a molecular weight of 862.16 g/mol, XLogP of 9.09, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide is sourced from PubChem (CID 69202850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).