methyl 3-[(2-methylsulfonylacetyl)amino]benzoate

C11H13NO5S — CID 61344209

IUPACmethyl 3-[(2-methylsulfonylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-17-11(14)8-4-3-5-9(6-8)12-10(13)7-18(2,15)16/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyYXYPPZOWUKUHME-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.46
Rot. Bonds4

About methyl 3-[(2-methylsulfonylacetyl)amino]benzoate

methyl 3-[(2-methylsulfonylacetyl)amino]benzoate (PubChem CID 61344209) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 3-[(2-methylsulfonylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylsulfonylacetyl)amino]benzoate
PubChem CID61344209
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 3-[(2-methylsulfonylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-17-11(14)8-4-3-5-9(6-8)12-10(13)7-18(2,15)16/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyYXYPPZOWUKUHME-UHFFFAOYSA-N
XLogP0.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 82113146
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methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113149369
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylsulfonylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-methylsulfonylacetyl)amino]benzoate (CID 61344209) is methyl 3-[(2-methylsulfonylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-methylsulfonylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-methylsulfonylacetyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CS(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[(2-methylsulfonylacetyl)amino]benzoate?
The InChIKey is YXYPPZOWUKUHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-17-11(14)8-4-3-5-9(6-8)12-10(13)7-18(2,15)16/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-[(2-methylsulfonylacetyl)amino]benzoate?
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate has a molecular weight of 271.29 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylsulfonylacetyl)amino]benzoate is sourced from PubChem (CID 61344209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).