N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

C31H53BrN2O7SSi2 — CID 23134299

IUPACN-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCc1cc(OCCNCC(O)c2ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c2)cc(C)c1Br
InChIInChI=1S/C31H53BrN2O7SSi2/c1-24-18-27(19-25(2)31(24)32)40-13-12-33-21-29(35)26-10-11-30(41-23-39-15-17-44(7,8)9)28(20-26)34(42(3,36)37)22-38-14-16-43(4,5)6/h10-11,18-20,29,33,35H,12-17,21-23H2,1-9H3
InChIKeyGSUXLSBSVSWJPX-UHFFFAOYSA-N
MW733.92 g/mol
LogP6.54
Rot. Bonds20

About N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 23134299) has the molecular formula C31H53BrN2O7SSi2 and a molecular weight of 733.92 g/mol. Its IUPAC name is N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
PubChem CID23134299
Molecular FormulaC31H53BrN2O7SSi2
Molecular Weight733.92 g/mol
Exact Mass732.23
IUPAC NameN-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCc1cc(OCCNCC(O)c2ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c2)cc(C)c1Br
InChIInChI=1S/C31H53BrN2O7SSi2/c1-24-18-27(19-25(2)31(24)32)40-13-12-33-21-29(35)26-10-11-30(41-23-39-15-17-44(7,8)9)28(20-26)34(42(3,36)37)22-38-14-16-43(4,5)6/h10-11,18-20,29,33,35H,12-17,21-23H2,1-9H3
InChIKeyGSUXLSBSVSWJPX-UHFFFAOYSA-N
XLogP6.54
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 56.54
H-Bond Donors ≤ 52
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-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-hydroxy-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]acetamide
CID 23134095
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2R)-2-[3-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-triethylsilyloxyethyl]acetamide
CID 69202850
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651
5-bromo-4-methyl-2-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 177307372
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10300261
1-(4-bromo-3-methylphenyl)-2-(2-methoxyethylamino)ethanol
CID 66481306
2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 158102826
3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal
CID 87793860
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 23134299) is N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is Cc1cc(OCCNCC(O)c2ccc(OCOCC[Si](C)(C)C)c(N(COCC[Si](C)(C)C)S(C)(=O)=O)c2)cc(C)c1Br.
What is the InChIKey of N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is GSUXLSBSVSWJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53BrN2O7SSi2/c1-24-18-27(19-25(2)31(24)32)40-13-12-33-21-29(35)26-10-11-30(41-23-39-15-17-44(7,8)9)28(20-26)34(42(3,36)37)22-38-14-16-43(4,5)6/h10-11,18-20,29,33,35H,12-17,21-23H2,1-9H3.
What are the key properties of N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 733.92 g/mol, XLogP of 6.54, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(4-bromo-3,5-dimethylphenoxy)ethylamino]-1-hydroxyethyl]-2-(2-trimethylsilylethoxymethoxy)phenyl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 23134299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).