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

C15H21BrN2O2S — CID 80668533

IUPAC4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C15H21BrN2O2S/c1-17(2)21(19,20)15-7-5-12(6-8-15)18-13-3-4-14(18)10-11(16)9-13/h5-8,11,13-14H,3-4,9-10H2,1-2H3
InChIKeyBOUWNKUCDIUSIB-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.83
Rot. Bonds3

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

4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 80668533) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID80668533
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C15H21BrN2O2S/c1-17(2)21(19,20)15-7-5-12(6-8-15)18-13-3-4-14(18)10-11(16)9-13/h5-8,11,13-14H,3-4,9-10H2,1-2H3
InChIKeyBOUWNKUCDIUSIB-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide (CID 80668533) is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2C3CCC2CC(Br)C3)cc1.
What is the InChIKey of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is BOUWNKUCDIUSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-17(2)21(19,20)15-7-5-12(6-8-15)18-13-3-4-14(18)10-11(16)9-13/h5-8,11,13-14H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide?
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 373.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 80668533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).