4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide

C17H25N3O4S — CID 119636884

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H25N3O4S/c1-24-11-9-18-25(22,23)16-6-2-13(3-7-16)17(21)20-10-8-14-4-5-15(12-20)19-14/h2-3,6-7,14-15,18-19H,4-5,8-12H2,1H3
InChIKeyFPTGBALFNSNOPB-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.58
Rot. Bonds6

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 119636884) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID119636884
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H25N3O4S/c1-24-11-9-18-25(22,23)16-6-2-13(3-7-16)17(21)20-10-8-14-4-5-15(12-20)19-14/h2-3,6-7,14-15,18-19H,4-5,8-12H2,1H3
InChIKeyFPTGBALFNSNOPB-UHFFFAOYSA-N
XLogP0.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119379182
4-(4-acetylpiperazine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 34840068
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56512190
1-[4-(2-methoxyethylsulfamoyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119091
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
CID 119639226
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 119635407
1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
4-(2-methoxyethylsulfamoyl)-N-piperidin-4-ylbenzamide
CID 119387792
(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637060
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 71907693
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119409333

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide (CID 119636884) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is FPTGBALFNSNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-24-11-9-18-25(22,23)16-6-2-13(3-7-16)17(21)20-10-8-14-4-5-15(12-20)19-14/h2-3,6-7,14-15,18-19H,4-5,8-12H2,1H3.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.58, 6 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-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 119636884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).