4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride

C15H24ClN3O3S — CID 119927332

IUPAC4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(OCCN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H23N3O3S.ClH/c16-22(19,20)15-5-3-14(4-6-15)21-10-9-18-8-7-12-1-2-13(11-18)17-12;/h3-6,12-13,17H,1-2,7-11H2,(H2,16,19,20);1H
InChIKeyBXICAOILZUCMIT-UHFFFAOYSA-N
MW361.90 g/mol
LogP0.96
Rot. Bonds5

About 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride

4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride (PubChem CID 119927332) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride
PubChem CID119927332
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(OCCN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H23N3O3S.ClH/c16-22(19,20)15-5-3-14(4-6-15)21-10-9-18-8-7-12-1-2-13(11-18)17-12;/h3-6,12-13,17H,1-2,7-11H2,(H2,16,19,20);1H
InChIKeyBXICAOILZUCMIT-UHFFFAOYSA-N
XLogP0.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 78962070
4-[2-(3-aminopiperidin-1-yl)ethoxy]benzenesulfonamide
CID 61295573
4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 63264028
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
4-[2-[4-(ethylaminomethyl)piperidin-1-yl]ethoxy]benzenesulfonamide
CID 119927841
4-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34933504
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzenesulfonamide
CID 80702716
3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81490545
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
3-(2-methoxyethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81490697
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-sulfonamide
CID 115314754
N,N-dimethyl-4-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 95142828

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride (CID 119927332) is 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(OCCN2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride?
The InChIKey is BXICAOILZUCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c16-22(19,20)15-5-3-14(4-6-15)21-10-9-18-8-7-12-1-2-13(11-18)17-12;/h3-6,12-13,17H,1-2,7-11H2,(H2,16,19,20);1H.
What are the key properties of 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride?
4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119927332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).