methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate

C12H16N2O5S — CID 30464552

IUPACmethyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O5S/c1-14(20(3,17)18)8-11(15)13-10-6-4-9(5-7-10)12(16)19-2/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyFEBBUMZXFAKGCT-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.30
Rot. Bonds5

About methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate

methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 30464552) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID30464552
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O5S/c1-14(20(3,17)18)8-11(15)13-10-6-4-9(5-7-10)12(16)19-2/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyFEBBUMZXFAKGCT-UHFFFAOYSA-N
XLogP0.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
N-(3-methoxyphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464513
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 30464552) is methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is FEBBUMZXFAKGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-14(20(3,17)18)8-11(15)13-10-6-4-9(5-7-10)12(16)19-2/h4-7H,8H2,1-3H3,(H,13,15).
What are the key properties of methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 300.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 30464552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).