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

C15H20N2O4S — CID 119989607

IUPACmethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)13-4-2-3-5-14(13)22(19,20)17-9-8-11-6-7-12(10-17)16-11/h2-5,11-12,16H,6-10H2,1H3
InChIKeyCRVSYDOITPKCON-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.99
Rot. Bonds3

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

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate (PubChem CID 119989607) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
PubChem CID119989607
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)13-4-2-3-5-14(13)22(19,20)17-9-8-11-6-7-12(10-17)16-11/h2-5,11-12,16H,6-10H2,1H3
InChIKeyCRVSYDOITPKCON-UHFFFAOYSA-N
XLogP0.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate (CID 119989607) is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The canonical SMILES for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The InChIKey is CRVSYDOITPKCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-21-15(18)13-4-2-3-5-14(13)22(19,20)17-9-8-11-6-7-12(10-17)16-11/h2-5,11-12,16H,6-10H2,1H3.
What are the key properties of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate has a molecular weight of 324.40 g/mol, XLogP of 0.99, 3 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-ylsulfonyl)benzoate is sourced from PubChem (CID 119989607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).