methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate

C15H21N3O4S — CID 90567755

IUPACmethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CN3CCN2CC3)cc1
InChIInChI=1S/C15H21N3O4S/c1-22-15(19)12-2-4-14(5-3-12)23(20,21)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13,16H,6-11H2,1H3
InChIKeyDGTBNTVOJCYTNM-UHFFFAOYSA-N
MW339.42 g/mol
LogP-0.25
Rot. Bonds5

About methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate

methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate (PubChem CID 90567755) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
PubChem CID90567755
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CN3CCN2CC3)cc1
InChIInChI=1S/C15H21N3O4S/c1-22-15(19)12-2-4-14(5-3-12)23(20,21)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13,16H,6-11H2,1H3
InChIKeyDGTBNTVOJCYTNM-UHFFFAOYSA-N
XLogP-0.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
CID 90620037
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 90567703
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
methyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylsulfamoyl]benzoate
CID 71796819
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
methyl 4-[(2-amino-2-cyclopropylethyl)sulfamoyl]benzoate;hydrochloride
CID 120582816
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
methyl 4-(2-chloroprop-2-enylsulfamoyl)benzoate
CID 115638561
methyl 4-[[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]sulfamoyl]benzoate
CID 39664343
methyl 4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoate
CID 65112879

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate (CID 90567755) is methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2CN3CCN2CC3)cc1.
What is the InChIKey of methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is DGTBNTVOJCYTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-22-15(19)12-2-4-14(5-3-12)23(20,21)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13,16H,6-11H2,1H3.
What are the key properties of methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate?
methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 339.42 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 90567755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).