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

C14H20ClFN2O2S — CID 120719310

IUPAC9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(F)cc1)N1C2CCNCC1CC2
InChIInChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-13-5-6-14(17)9-16-8-7-13;/h1-4,13-14,16H,5-10H2;1H
InChIKeyIGEDEBQAMBMMTC-UHFFFAOYSA-N
MW334.84 g/mol
LogP1.90
Rot. Bonds3

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

9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719310) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719310
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(F)cc1)N1C2CCNCC1CC2
InChIInChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-13-5-6-14(17)9-16-8-7-13;/h1-4,13-14,16H,5-10H2;1H
InChIKeyIGEDEBQAMBMMTC-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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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719310) is 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(Cc1ccc(F)cc1)N1C2CCNCC1CC2.
What is the InChIKey of 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is IGEDEBQAMBMMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S.ClH/c15-12-3-1-11(2-4-12)10-20(18,19)17-13-5-6-14(17)9-16-8-7-13;/h1-4,13-14,16H,5-10H2;1H.
What are the key properties of 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[(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 9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).