2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide

C20H25BrN2O5S — CID 30219944

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C20H25BrN2O5S/c1-4-27-18-11-6-15(12-19(18)28-5-2)13-22-20(24)14-23(29(3,25)26)17-9-7-16(21)8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyMCSLRUABFORSNQ-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.33
Rot. Bonds10

About 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide (PubChem CID 30219944) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide
PubChem CID30219944
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C20H25BrN2O5S/c1-4-27-18-11-6-15(12-19(18)28-5-2)13-22-20(24)14-23(29(3,25)26)17-9-7-16(21)8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyMCSLRUABFORSNQ-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 46770314
N-[(3,4-diethoxyphenyl)methyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243318
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43908101
N-[(3,4-diethoxyphenyl)methyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30218403
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212684
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30277070
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30219844
2-(4-methoxy-N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30220187
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 53279417
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide (CID 30219944) is 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OCC.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The InChIKey is MCSLRUABFORSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-4-27-18-11-6-15(12-19(18)28-5-2)13-22-20(24)14-23(29(3,25)26)17-9-7-16(21)8-10-17/h6-12H,4-5,13-14H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide has a molecular weight of 485.40 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-diethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 30219944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).