9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H23ClN2O3S — CID 120719292

IUPAC9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-20-14-5-7-15(8-6-14)21(18,19)17-12-3-4-13(17)11-16-10-9-12;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyXWQWEGWPUZXKPR-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.02
Rot. Bonds4

About 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719292) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719292
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-20-14-5-7-15(8-6-14)21(18,19)17-12-3-4-13(17)11-16-10-9-12;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyXWQWEGWPUZXKPR-UHFFFAOYSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719502
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909437
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
3-(4-ethoxyphenyl)sulfonylpyrrolidine
CID 82299275
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
4-(4-ethoxyphenyl)sulfonylpiperidine;hydrochloride
CID 18538559
(2R,6R)-1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperidine
CID 40514291

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719292) is 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is CCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl.
What is the InChIKey of 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is XWQWEGWPUZXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-2-20-14-5-7-15(8-6-14)21(18,19)17-12-3-4-13(17)11-16-10-9-12;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H.
What are the key properties of 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).