methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate

C13H18N2O5S — CID 113071138

IUPACmethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-10(16)14-8-9-15(21(3,18)19)12-7-5-4-6-11(12)13(17)20-2/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyRGAQXCCXGLFDRY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.38
Rot. Bonds6

About methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate

methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate (PubChem CID 113071138) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
PubChem CID113071138
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-10(16)14-8-9-15(21(3,18)19)12-7-5-4-6-11(12)13(17)20-2/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyRGAQXCCXGLFDRY-UHFFFAOYSA-N
XLogP0.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145571
methyl 2-[[2-(dipropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155892
N-[2-(2,3-dichloro-N-methylsulfonylanilino)ethyl]acetamide
CID 113072046
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
2-methyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate (CID 113071138) is methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate is COC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O.
What is the InChIKey of methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The InChIKey is RGAQXCCXGLFDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10(16)14-8-9-15(21(3,18)19)12-7-5-4-6-11(12)13(17)20-2/h4-7H,8-9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 113071138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).