2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide

C18H21BrN2O4S — CID 30219855

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-14-6-8-17(9-7-14)25-11-10-20-18(22)13-21(26(2,23)24)16-5-3-4-15(19)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyRJODWAWTKJSYQJ-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.72
Rot. Bonds8

About 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide (PubChem CID 30219855) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
PubChem CID30219855
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-14-6-8-17(9-7-14)25-11-10-20-18(22)13-21(26(2,23)24)16-5-3-4-15(19)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyRJODWAWTKJSYQJ-UHFFFAOYSA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211247
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94848392
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 95161760
N-[2-(4-methylphenoxy)ethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 30224282
2-(3-bromo-N-methylsulfonylanilino)-N-(3-cyclohexyloxypropyl)acetamide
CID 30219885
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30242800
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211535
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
2-(3-bromo-N-methylsulfonylanilino)-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30219848

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide (CID 30219855) is 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide is Cc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The InChIKey is RJODWAWTKJSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-14-6-8-17(9-7-14)25-11-10-20-18(22)13-21(26(2,23)24)16-5-3-4-15(19)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide has a molecular weight of 441.35 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 30219855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).