methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate

C15H20N2O4S — CID 119989263

IUPACmethyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-9-8-12-4-5-13(10-17)16-12/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3
InChIKeyMRJQVKVJZJRJMY-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate (PubChem CID 119989263) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
PubChem CID119989263
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-9-8-12-4-5-13(10-17)16-12/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3
InChIKeyMRJQVKVJZJRJMY-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

4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate (CID 119989263) is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The canonical SMILES for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
The InChIKey is MRJQVKVJZJRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-9-8-12-4-5-13(10-17)16-12/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3.
What are the key properties of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate?
methyl 4-(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 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate is sourced from PubChem (CID 119989263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).