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

C22H31ClINO3SSi — CID 70119163

IUPACN-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)O[C@@H](CI)c1ccc(Cl)c(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31ClINO3SSi/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/t22-/m0/s1
InChIKeyGIURVSOHUNIRPA-QFIPXVFZSA-N
MW580.00 g/mol
LogP6.80
Rot. Bonds11

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

N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (PubChem CID 70119163) has the molecular formula C22H31ClINO3SSi and a molecular weight of 580.00 g/mol. Its IUPAC name is N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
PubChem CID70119163
Molecular FormulaC22H31ClINO3SSi
Molecular Weight580.00 g/mol
Exact Mass579.05
IUPAC NameN-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)O[C@@H](CI)c1ccc(Cl)c(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H31ClINO3SSi/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/t22-/m0/s1
InChIKeyGIURVSOHUNIRPA-QFIPXVFZSA-N
XLogP6.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 56.80
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-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
CID 70120038
2-(dimethylsulfamoylamino)-4-(2-iodo-1-triethylsilyloxyethyl)-1-phenylmethoxybenzene
CID 18615149
[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
CID 66615175
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-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70034698
[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate
CID 123195940
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309
(2R)-2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100539346
2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
CID 132685080
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682991
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519235
2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132631400

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (CID 70119163) is N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is CC[Si](CC)(CC)O[C@@H](CI)c1ccc(Cl)c(N(Cc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The InChIKey is GIURVSOHUNIRPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31ClINO3SSi/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/t22-/m0/s1.
What are the key properties of N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide has a molecular weight of 580.00 g/mol, XLogP of 6.80, 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-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70119163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).