3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H21ClN2O2S — CID 119989146

IUPAC3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-11-4-2-3-5-14(11)19(17,18)16-9-8-12-6-7-13(10-16)15-12;/h2-5,12-13,15H,6-10H2,1H3;1H
InChIKeyVCJDRSBLYJLVDO-UHFFFAOYSA-N
MW316.85 g/mol
LogP1.93
Rot. Bonds2

About 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989146) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989146
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-11-4-2-3-5-14(11)19(17,18)16-9-8-12-6-7-13(10-16)15-12;/h2-5,12-13,15H,6-10H2,1H3;1H
InChIKeyVCJDRSBLYJLVDO-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
CID 113415005
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917723
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
4-methyl-5-[(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 125005055

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989146) is 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is VCJDRSBLYJLVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-11-4-2-3-5-14(11)19(17,18)16-9-8-12-6-7-13(10-16)15-12;/h2-5,12-13,15H,6-10H2,1H3;1H.
What are the key properties of 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).