N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide

C13H16BrN3O4S — CID 119967656

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1Br
InChIInChI=1S/C13H16BrN3O4S/c14-12-7-11(3-4-13(12)17(18)19)22(20,21)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2
InChIKeyDODXMAFKEJJNEF-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.92
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide (PubChem CID 119967656) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
PubChem CID119967656
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1Br
InChIInChI=1S/C13H16BrN3O4S/c14-12-7-11(3-4-13(12)17(18)19)22(20,21)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2
InChIKeyDODXMAFKEJJNEF-UHFFFAOYSA-N
XLogP1.92
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119968157
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 90100934
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chlorobenzenesulfonamide
CID 61232934
N-(8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
CID 61231401
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide
CID 61233306
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
CID 43597673
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide (CID 119967656) is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1Br.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide?
The InChIKey is DODXMAFKEJJNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c14-12-7-11(3-4-13(12)17(18)19)22(20,21)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide has a molecular weight of 390.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119967656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).