methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate

C13H16N2O5S — CID 141166082

IUPACmethyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CNC1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11-5-3-2-4-9(11)8-21(18,19)15-12(16)10-6-14-7-10/h2-5,10,14H,6-8H2,1H3,(H,15,16)
InChIKeyAQULVZKWCUISLC-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.36
Rot. Bonds5

About methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate

methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate (PubChem CID 141166082) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
PubChem CID141166082
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CNC1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11-5-3-2-4-9(11)8-21(18,19)15-12(16)10-6-14-7-10/h2-5,10,14H,6-8H2,1H3,(H,15,16)
InChIKeyAQULVZKWCUISLC-UHFFFAOYSA-N
XLogP-0.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
CID 87984912
methyl 2-[(3-methylpiperidin-4-yl)sulfamoylmethyl]benzoate
CID 120724964
methyl 2-(azetidin-3-yloxymethyl)benzoate
CID 53410594
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
CID 119970801
N-[(3-fluorophenyl)methylsulfonyl]azetidine-3-carboxamide
CID 141198076
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
CID 120724118
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
methyl 2-[(2-amino-2-ethylbutyl)sulfamoylmethyl]benzoate
CID 119989981
propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 69226200
methyl 2-[[2-(aminomethyl)cyclopentyl]sulfamoylmethyl]benzoate
CID 119985769
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate (CID 141166082) is methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CNC1.
What is the InChIKey of methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate?
The InChIKey is AQULVZKWCUISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-13(17)11-5-3-2-4-9(11)8-21(18,19)15-12(16)10-6-14-7-10/h2-5,10,14H,6-8H2,1H3,(H,15,16).
What are the key properties of methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate?
methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate has a molecular weight of 312.35 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate is sourced from PubChem (CID 141166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).