methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate

C11H15NO4S — CID 54485631

IUPACmethyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-12(17(3,14)15)8-9-4-6-10(7-5-9)11(13)16-2/h4-7H,8H2,1-3H3
InChIKeyXSBWLCWIHWLFPV-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.86
Rot. Bonds4

About methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate

methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate (PubChem CID 54485631) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
PubChem CID54485631
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-12(17(3,14)15)8-9-4-6-10(7-5-9)11(13)16-2/h4-7H,8H2,1-3H3
InChIKeyXSBWLCWIHWLFPV-UHFFFAOYSA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
N-[(4-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 61044122
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 112822994
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate (CID 54485631) is methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The InChIKey is XSBWLCWIHWLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-12(17(3,14)15)8-9-4-6-10(7-5-9)11(13)16-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate?
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate has a molecular weight of 257.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate is sourced from PubChem (CID 54485631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).