methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate

C16H22N2O4S — CID 119989454

IUPACmethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H22N2O4S/c1-22-16(19)15-5-3-2-4-12(15)11-23(20,21)18-9-8-13-6-7-14(10-18)17-13/h2-5,13-14,17H,6-11H2,1H3
InChIKeyFYMZJSGZDVYRCW-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate (PubChem CID 119989454) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
PubChem CID119989454
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H22N2O4S/c1-22-16(19)15-5-3-2-4-12(15)11-23(20,21)18-9-8-13-6-7-14(10-18)17-13/h2-5,13-14,17H,6-11H2,1H3
InChIKeyFYMZJSGZDVYRCW-UHFFFAOYSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 166282028
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 166248639
methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
CID 166614035
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
CID 87984912
methyl 2-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylmethyl]benzoate
CID 14988081
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635281
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119989521

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate (CID 119989454) is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate?
The InChIKey is FYMZJSGZDVYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-16(19)15-5-3-2-4-12(15)11-23(20,21)18-9-8-13-6-7-14(10-18)17-13/h2-5,13-14,17H,6-11H2,1H3.
What are the key properties of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate?
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate has a molecular weight of 338.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 119989454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).