methyl 4-(2-aminoethylsulfonyl)benzoate

C10H13NO4S — CID 66688215

IUPACmethyl 4-(2-aminoethylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCN)cc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)8-2-4-9(5-3-8)16(13,14)7-6-11/h2-5H,6-7,11H2,1H3
InChIKeyZRKZWNVLMBNQIN-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.21
Rot. Bonds4

About methyl 4-(2-aminoethylsulfonyl)benzoate

methyl 4-(2-aminoethylsulfonyl)benzoate (PubChem CID 66688215) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 4-(2-aminoethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminoethylsulfonyl)benzoate
PubChem CID66688215
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 4-(2-aminoethylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCN)cc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)8-2-4-9(5-3-8)16(13,14)7-6-11/h2-5H,6-7,11H2,1H3
InChIKeyZRKZWNVLMBNQIN-UHFFFAOYSA-N
XLogP0.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate
CID 139892694
1-[4-(2-aminoethylsulfonyl)phenyl]ethanone;hydrochloride
CID 86775846
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]benzoate
CID 119982539
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
CID 38090367
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminoethylsulfonyl)benzoate?
The IUPAC name of methyl 4-(2-aminoethylsulfonyl)benzoate (CID 66688215) is methyl 4-(2-aminoethylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-(2-aminoethylsulfonyl)benzoate?
The canonical SMILES for methyl 4-(2-aminoethylsulfonyl)benzoate is COC(=O)c1ccc(S(=O)(=O)CCN)cc1.
What is the InChIKey of methyl 4-(2-aminoethylsulfonyl)benzoate?
The InChIKey is ZRKZWNVLMBNQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10(12)8-2-4-9(5-3-8)16(13,14)7-6-11/h2-5H,6-7,11H2,1H3.
What are the key properties of methyl 4-(2-aminoethylsulfonyl)benzoate?
methyl 4-(2-aminoethylsulfonyl)benzoate has a molecular weight of 243.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminoethylsulfonyl)benzoate is sourced from PubChem (CID 66688215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).