N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide

C22H31BrINO3SSi — CID 70120038

IUPACN-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)OC(CI)c1ccc(Br)c(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31BrINO3SSi/c1-5-30(6-2,7-3)28-22(16-24)19-13-14-20(23)21(15-19)25(29(4,26)27)17-18-11-9-8-10-12-18/h8-15,22H,5-7,16-17H2,1-4H3
InChIKeyMZGURIZYSFBHEX-UHFFFAOYSA-N
MW624.46 g/mol
LogP6.91
Rot. Bonds11

About N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide

N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide (PubChem CID 70120038) has the molecular formula C22H31BrINO3SSi and a molecular weight of 624.46 g/mol. Its IUPAC name is N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
PubChem CID70120038
Molecular FormulaC22H31BrINO3SSi
Molecular Weight624.46 g/mol
Exact Mass623.00
IUPAC NameN-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)OC(CI)c1ccc(Br)c(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31BrINO3SSi/c1-5-30(6-2,7-3)28-22(16-24)19-13-14-20(23)21(15-19)25(29(4,26)27)17-18-11-9-8-10-12-18/h8-15,22H,5-7,16-17H2,1-4H3
InChIKeyMZGURIZYSFBHEX-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.46
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70119163
[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
CID 66615175
[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate
CID 123195940
N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70034698
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309
tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
CID 59373795
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
N-(2-bromophenyl)-N-ethylmethanesulfonamide
CID 66980818
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683804
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
N-benzyl-3-[methylsulfonyl(propyl)amino]-N-propan-2-ylpropanamide
CID 113135924

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide (CID 70120038) is N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide is CC[Si](CC)(CC)OC(CI)c1ccc(Br)c(N(Cc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide?
The InChIKey is MZGURIZYSFBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrINO3SSi/c1-5-30(6-2,7-3)28-22(16-24)19-13-14-20(23)21(15-19)25(29(4,26)27)17-18-11-9-8-10-12-18/h8-15,22H,5-7,16-17H2,1-4H3.
What are the key properties of N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide?
N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide has a molecular weight of 624.46 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 70120038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).