3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride

C13H17Cl2FN2O2S — CID 120894180

IUPAC3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cc(Cl)ccc1F)N1CC2CCCC(C1)N2
InChIInChI=1S/C13H16ClFN2O2S.ClH/c14-9-4-5-12(15)13(6-9)20(18,19)17-7-10-2-1-3-11(8-17)16-10;/h4-6,10-11,16H,1-3,7-8H2;1H
InChIKeyMQFZRCKWFHVVSW-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.42
Rot. Bonds2

About 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride

3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 120894180) has the molecular formula C13H17Cl2FN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
PubChem CID120894180
Molecular FormulaC13H17Cl2FN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC Name3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cc(Cl)ccc1F)N1CC2CCCC(C1)N2
InChIInChI=1S/C13H16ClFN2O2S.ClH/c14-9-4-5-12(15)13(6-9)20(18,19)17-7-10-2-1-3-11(8-17)16-10;/h4-6,10-11,16H,1-3,7-8H2;1H
InChIKeyMQFZRCKWFHVVSW-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
2-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120894317
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride (CID 120894180) is 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride is Cl.O=S(=O)(c1cc(Cl)ccc1F)N1CC2CCCC(C1)N2.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is MQFZRCKWFHVVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S.ClH/c14-9-4-5-12(15)13(6-9)20(18,19)17-7-10-2-1-3-11(8-17)16-10;/h4-6,10-11,16H,1-3,7-8H2;1H.
What are the key properties of 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 355.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 120894180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).