4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride

C19H24Cl2N4O3S — CID 119639226

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(S(=O)(=O)Nc2ccncc2)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H22N4O3S.2ClH/c24-19(23-12-9-15-3-4-17(13-23)21-15)14-1-5-18(6-2-14)27(25,26)22-16-7-10-20-11-8-16;;/h1-2,5-8,10-11,15,17,21H,3-4,9,12-13H2,(H,20,22);2*1H
InChIKeyMVTFQDYRZKENAA-UHFFFAOYSA-N
MW459.40 g/mol
LogP2.69
Rot. Bonds4

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride (PubChem CID 119639226) has the molecular formula C19H24Cl2N4O3S and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
PubChem CID119639226
Molecular FormulaC19H24Cl2N4O3S
Molecular Weight459.40 g/mol
Exact Mass458.09
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(S(=O)(=O)Nc2ccncc2)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H22N4O3S.2ClH/c24-19(23-12-9-15-3-4-17(13-23)21-15)14-1-5-18(6-2-14)27(25,26)22-16-7-10-20-11-8-16;;/h1-2,5-8,10-11,15,17,21H,3-4,9,12-13H2,(H,20,22);2*1H
InChIKeyMVTFQDYRZKENAA-UHFFFAOYSA-N
XLogP2.69
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride with MolForge

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Related Compounds

1-[4-(pyridin-4-ylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 119349414
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637060
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
3,8-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
CID 171922173
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 119636884
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
N-phenyl-4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 24660136
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
N-pyridin-4-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 55616731

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride (CID 119639226) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride is Cl.Cl.O=C(c1ccc(S(=O)(=O)Nc2ccncc2)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride?
The InChIKey is MVTFQDYRZKENAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S.2ClH/c24-19(23-12-9-15-3-4-17(13-23)21-15)14-1-5-18(6-2-14)27(25,26)22-16-7-10-20-11-8-16;;/h1-2,5-8,10-11,15,17,21H,3-4,9,12-13H2,(H,20,22);2*1H.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride has a molecular weight of 459.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119639226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).