methyl 2-(aminomethylsulfonyl)benzoate

C9H11NO4S — CID 71067036

IUPACmethyl 2-(aminomethylsulfonyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)CN
InChIInChI=1S/C9H11NO4S/c1-14-9(11)7-4-2-3-5-8(7)15(12,13)6-10/h2-5H,6,10H2,1H3
InChIKeyWJWPTHOYFBXPIO-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.16
Rot. Bonds3

About methyl 2-(aminomethylsulfonyl)benzoate

methyl 2-(aminomethylsulfonyl)benzoate (PubChem CID 71067036) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 2-(aminomethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(aminomethylsulfonyl)benzoate
PubChem CID71067036
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 2-(aminomethylsulfonyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)CN
InChIInChI=1S/C9H11NO4S/c1-14-9(11)7-4-2-3-5-8(7)15(12,13)6-10/h2-5H,6,10H2,1H3
InChIKeyWJWPTHOYFBXPIO-UHFFFAOYSA-N
XLogP0.16
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
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methyl 2-(2-aminoethylsulfamoyl)benzoate
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methyl 2-(phenylsulfamoyl)benzoate
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(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
CID 8777351
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]benzoate
CID 103833585
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
(2-methoxycarbonylphenyl)sulfonyl-methylcarbamic acid
CID 67904319
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
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methyl 2-[(propanoylamino)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethylsulfonyl)benzoate?
The IUPAC name of methyl 2-(aminomethylsulfonyl)benzoate (CID 71067036) is methyl 2-(aminomethylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-(aminomethylsulfonyl)benzoate?
The canonical SMILES for methyl 2-(aminomethylsulfonyl)benzoate is COC(=O)c1ccccc1S(=O)(=O)CN.
What is the InChIKey of methyl 2-(aminomethylsulfonyl)benzoate?
The InChIKey is WJWPTHOYFBXPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-14-9(11)7-4-2-3-5-8(7)15(12,13)6-10/h2-5H,6,10H2,1H3.
What are the key properties of methyl 2-(aminomethylsulfonyl)benzoate?
methyl 2-(aminomethylsulfonyl)benzoate has a molecular weight of 229.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethylsulfonyl)benzoate is sourced from PubChem (CID 71067036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).