[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C21H26N2O6S — CID 55367003

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-22-30(26,27)18-11-8-16(9-12-18)10-13-21(25)29-15-20(24)23(2)14-17-6-4-5-7-19(17)28-3/h4-9,11-12,22H,10,13-15H2,1-3H3
InChIKeyDXOXHTHTEHOIJO-UHFFFAOYSA-N
MW434.51 g/mol
LogP1.74
Rot. Bonds10

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 55367003) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID55367003
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-22-30(26,27)18-11-8-16(9-12-18)10-13-21(25)29-15-20(24)23(2)14-17-6-4-5-7-19(17)28-3/h4-9,11-12,22H,10,13-15H2,1-3H3
InChIKeyDXOXHTHTEHOIJO-UHFFFAOYSA-N
XLogP1.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55358100
3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94870765
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844
N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-5-(methylsulfamoyl)benzamide
CID 51298085
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403519
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 55368172
N-methyl-N-[(4-methylphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18114332
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7433817

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 55367003) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is DXOXHTHTEHOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-22-30(26,27)18-11-8-16(9-12-18)10-13-21(25)29-15-20(24)23(2)14-17-6-4-5-7-19(17)28-3/h4-9,11-12,22H,10,13-15H2,1-3H3.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 434.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 55367003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).