3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H23ClN2O4S — CID 119989667

IUPAC3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-13-7-14(21-2)9-15(8-13)22(18,19)17-6-5-11-3-4-12(10-17)16-11;/h7-9,11-12,16H,3-6,10H2,1-2H3;1H
InChIKeyIEHGJNNHUWNJRG-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.64
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989667) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989667
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Name3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-13-7-14(21-2)9-15(8-13)22(18,19)17-6-5-11-3-4-12(10-17)16-11;/h7-9,11-12,16H,3-6,10H2,1-2H3;1H
InChIKeyIEHGJNNHUWNJRG-UHFFFAOYSA-N
XLogP1.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959410
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711797
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665569
2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 138043275
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989667) is 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is COc1cc(OC)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is IEHGJNNHUWNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-20-13-7-14(21-2)9-15(8-13)22(18,19)17-6-5-11-3-4-12(10-17)16-11;/h7-9,11-12,16H,3-6,10H2,1-2H3;1H.
What are the key properties of 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).