ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate

C13H18N2O4S — CID 66185248

IUPACethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)C2CNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(16)10-4-6-12(7-5-10)20(17,18)15(2)11-8-14-9-11/h4-7,11,14H,3,8-9H2,1-2H3
InChIKeyALUXNONCETXQER-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.46
Rot. Bonds5

About ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate

ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate (PubChem CID 66185248) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
PubChem CID66185248
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)C2CNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(16)10-4-6-12(7-5-10)20(17,18)15(2)11-8-14-9-11/h4-7,11,14H,3,8-9H2,1-2H3
InChIKeyALUXNONCETXQER-UHFFFAOYSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944471
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
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CID 134951764
ethyl 4-(4-methylsulfonylphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate (CID 66185248) is ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(C)C2CNC2)cc1.
What is the InChIKey of ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate?
The InChIKey is ALUXNONCETXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-19-13(16)10-4-6-12(7-5-10)20(17,18)15(2)11-8-14-9-11/h4-7,11,14H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate?
ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 66185248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).