methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate

C30H37BrClNO5SSi — CID 144931599

IUPACmethyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate
SMILESCOC(=O)Cc1c(C)c(N(Cc2ccccc2Br)S(C)(=O)=O)cc(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C
InChIInChI=1S/C30H37BrClNO5SSi/c1-20-16-27(33(39(4,35)36)19-22-10-8-9-11-26(22)31)21(2)25(18-29(34)37-3)30(20)24-13-12-23(32)17-28(24)38-14-15-40(5,6)7/h8-13,16-17H,14-15,18-19H2,1-7H3
InChIKeyLWEQQTVVIBEOCN-UHFFFAOYSA-N
MW667.14 g/mol
LogP7.79
Rot. Bonds11

About methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate

methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate (PubChem CID 144931599) has the molecular formula C30H37BrClNO5SSi and a molecular weight of 667.14 g/mol. Its IUPAC name is methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate
PubChem CID144931599
Molecular FormulaC30H37BrClNO5SSi
Molecular Weight667.14 g/mol
Exact Mass665.10
IUPAC Namemethyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate
SMILESCOC(=O)Cc1c(C)c(N(Cc2ccccc2Br)S(C)(=O)=O)cc(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C
InChIInChI=1S/C30H37BrClNO5SSi/c1-20-16-27(33(39(4,35)36)19-22-10-8-9-11-26(22)31)21(2)25(18-29(34)37-3)30(20)24-13-12-23(32)17-28(24)38-14-15-40(5,6)7/h8-13,16-17H,14-15,18-19H2,1-7H3
InChIKeyLWEQQTVVIBEOCN-UHFFFAOYSA-N
XLogP7.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152072
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CID 2893886
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375
N-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113070076
N-(4-chloro-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 14720349
2-(2-bromo-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51342994
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507558
(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357626
methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54333372
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 1210836
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 125088237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate?
The IUPAC name of methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate (CID 144931599) is methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate?
The canonical SMILES for methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate is COC(=O)Cc1c(C)c(N(Cc2ccccc2Br)S(C)(=O)=O)cc(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate?
The InChIKey is LWEQQTVVIBEOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrClNO5SSi/c1-20-16-27(33(39(4,35)36)19-22-10-8-9-11-26(22)31)21(2)25(18-29(34)37-3)30(20)24-13-12-23(32)17-28(24)38-14-15-40(5,6)7/h8-13,16-17H,14-15,18-19H2,1-7H3.
What are the key properties of methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate?
methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate has a molecular weight of 667.14 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-bromophenyl)methyl-methylsulfonylamino]-2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-3,6-dimethylphenyl]acetate is sourced from PubChem (CID 144931599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).