3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone

C15H20N2O3S — CID 81485611

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)14-6-2-11(3-7-14)15(18)17-9-8-12-4-5-13(10-17)16-12/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3
InChIKeyQZJLNSMIZXGUCU-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.06
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone (PubChem CID 81485611) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
PubChem CID81485611
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)14-6-2-11(3-7-14)15(18)17-9-8-12-4-5-13(10-17)16-12/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3
InChIKeyQZJLNSMIZXGUCU-UHFFFAOYSA-N
XLogP1.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637060
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 119636884
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
CID 119639226
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone (CID 81485611) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone?
The InChIKey is QZJLNSMIZXGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21(19,20)14-6-2-11(3-7-14)15(18)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 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone has a molecular weight of 308.40 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 81485611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).