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

C30H49BrN2O9SSi2 — CID 23134095

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)NCC(O)c1ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H49BrN2O9SSi2/c1-38-29-18-24(31)10-12-28(29)41-20-30(35)32-19-26(34)23-9-11-27(42-22-40-14-16-45(6,7)8)25(17-23)33(43(2,36)37)21-39-13-15-44(3,4)5/h9-12,17-18,26,34H,13-16,19-22H2,1-8H3,(H,32,35)
InChIKeyMMJNGJGLGJDKNW-UHFFFAOYSA-N
MW749.87 g/mol
LogP5.46
Rot. Bonds20

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

2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide (PubChem CID 23134095) has the molecular formula C30H49BrN2O9SSi2 and a molecular weight of 749.87 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
PubChem CID23134095
Molecular FormulaC30H49BrN2O9SSi2
Molecular Weight749.87 g/mol
Exact Mass748.19
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)NCC(O)c1ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H49BrN2O9SSi2/c1-38-29-18-24(31)10-12-28(29)41-20-30(35)32-19-26(34)23-9-11-27(42-22-40-14-16-45(6,7)8)25(17-23)33(43(2,36)37)21-39-13-15-44(3,4)5/h9-12,17-18,26,34H,13-16,19-22H2,1-8H3,(H,32,35)
InChIKeyMMJNGJGLGJDKNW-UHFFFAOYSA-N
XLogP5.46
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-chlorophenoxy)-N-[(2R)-2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 69202231
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-methoxyphenoxy)-N-[2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 23134288
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 69202850
N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 23134299
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenoxyacetamide
CID 90613291
4-bromo-2-methoxyphenol;2-[(4-bromo-2-methoxyphenoxy)methoxy]ethyl-trimethylsilane;2-(chloromethoxy)ethyl-trimethylsilane
CID 159501302
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(2-methoxyphenoxy)acetamide
CID 71803449
2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 69202322
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)acetamide
CID 72717724
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 78931398
2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 60728745

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide (CID 23134095) is 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide is COc1cc(Br)ccc1OCC(=O)NCC(O)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-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?
The InChIKey is MMJNGJGLGJDKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49BrN2O9SSi2/c1-38-29-18-24(31)10-12-28(29)41-20-30(35)32-19-26(34)23-9-11-27(42-22-40-14-16-45(6,7)8)25(17-23)33(43(2,36)37)21-39-13-15-44(3,4)5/h9-12,17-18,26,34H,13-16,19-22H2,1-8H3,(H,32,35).
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide has a molecular weight of 749.87 g/mol, XLogP of 5.46, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 23134095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).