2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide

C24H35BrN2O7SSi — CID 69202322

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide
SMILESCC[Si](CC)(CC)O[C@@H](CNC(=O)COc1ccc(Br)cc1OC)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H35BrN2O7SSi/c1-6-36(7-2,8-3)34-23(17-9-11-20(28)19(13-17)27-35(5,30)31)15-26-24(29)16-33-21-12-10-18(25)14-22(21)32-4/h9-14,23,27-28H,6-8,15-16H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyJJVVVEUVZCZVNM-QHCPKHFHSA-N
MW603.61 g/mol
LogP4.79
Rot. Bonds14

About 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide

2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide (PubChem CID 69202322) has the molecular formula C24H35BrN2O7SSi and a molecular weight of 603.61 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide
PubChem CID69202322
Molecular FormulaC24H35BrN2O7SSi
Molecular Weight603.61 g/mol
Exact Mass602.11
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide
SMILESCC[Si](CC)(CC)O[C@@H](CNC(=O)COc1ccc(Br)cc1OC)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H35BrN2O7SSi/c1-6-36(7-2,8-3)34-23(17-9-11-20(28)19(13-17)27-35(5,30)31)15-26-24(29)16-33-21-12-10-18(25)14-22(21)32-4/h9-14,23,27-28H,6-8,15-16H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyJJVVVEUVZCZVNM-QHCPKHFHSA-N
XLogP4.79
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
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-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
2-(4-bromo-2-methoxyphenoxy)-N-[2-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 23134095
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
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 2998274
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 54037955
2-[4-(1-aminoethyl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 16783572
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide (CID 69202322) is 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide is CC[Si](CC)(CC)O[C@@H](CNC(=O)COc1ccc(Br)cc1OC)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide?
The InChIKey is JJVVVEUVZCZVNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H35BrN2O7SSi/c1-6-36(7-2,8-3)34-23(17-9-11-20(28)19(13-17)27-35(5,30)31)15-26-24(29)16-33-21-12-10-18(25)14-22(21)32-4/h9-14,23,27-28H,6-8,15-16H2,1-5H3,(H,26,29)/t23-/m0/s1.
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide has a molecular weight of 603.61 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N-[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-triethylsilyloxyethyl]acetamide is sourced from PubChem (CID 69202322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).