3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C13H16BrN3O4S — CID 119989517

IUPAC3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16BrN3O4S/c14-9-1-4-13(12(7-9)17(18)19)22(20,21)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2
InChIKeyXDGRKQRMYVANFG-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989517) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989517
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Name3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16BrN3O4S/c14-9-1-4-13(12(7-9)17(18)19)22(20,21)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2
InChIKeyXDGRKQRMYVANFG-UHFFFAOYSA-N
XLogP1.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
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'}

Analyze 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline
CID 120711745
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711797

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989517) is 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XDGRKQRMYVANFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c14-9-1-4-13(12(7-9)17(18)19)22(20,21)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2.
What are the key properties of 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 390.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).