3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H20ClFN2O2S — CID 119989330

IUPAC3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-8-7-13-5-6-14(9-17)16-13;/h1-4,13-14,16H,5-10H2;1H
InChIKeyHSLQXRAICGTUOS-UHFFFAOYSA-N
MW334.84 g/mol
LogP1.90
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989330) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989330
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-8-7-13-5-6-14(9-17)16-13;/h1-4,13-14,16H,5-10H2;1H
InChIKeyHSLQXRAICGTUOS-UHFFFAOYSA-N
XLogP1.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methylsulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714805
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-[(4-fluorophenyl)methylsulfonyl]-4-piperidin-1-ylpiperidine
CID 110868518
3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
CID 121146377
1-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)piperidine
CID 71782918
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 63596216
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 75526438
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586
N-[(3S)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 97313143
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989330) is 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(Cc1ccc(F)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is HSLQXRAICGTUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-8-7-13-5-6-14(9-17)16-13;/h1-4,13-14,16H,5-10H2;1H.
What are the key properties of 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 334.84 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).