4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide

C11H13BrN2O5S — CID 90100934

IUPAC4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2CCOCC2)ccc1Br
InChIInChI=1S/C11H13BrN2O5S/c12-10-2-1-9(7-11(10)14(15)16)20(17,18)13-8-3-5-19-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyXUHLIZDCGPEXGF-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.81
Rot. Bonds4

About 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide

4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 90100934) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID90100934
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2CCOCC2)ccc1Br
InChIInChI=1S/C11H13BrN2O5S/c12-10-2-1-9(7-11(10)14(15)16)20(17,18)13-8-3-5-19-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyXUHLIZDCGPEXGF-UHFFFAOYSA-N
XLogP1.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.81
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'}

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Related Compounds

3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
CID 119967656
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 62146487
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614
3-(oxan-4-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958182
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide (CID 90100934) is 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NC2CCOCC2)ccc1Br.
What is the InChIKey of 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is XUHLIZDCGPEXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-10-2-1-9(7-11(10)14(15)16)20(17,18)13-8-3-5-19-6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide?
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 365.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 90100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).