5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide

C11H13BrN2O5S — CID 63363283

IUPAC5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C11H13BrN2O5S/c12-8-3-4-10(14(15)16)11(6-8)20(17,18)13-9-2-1-5-19-7-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyJJSAWQAGRLEFHL-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.81
Rot. Bonds4

About 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide

5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 63363283) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
PubChem CID63363283
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C11H13BrN2O5S/c12-8-3-4-10(14(15)16)11(6-8)20(17,18)13-9-2-1-5-19-7-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyJJSAWQAGRLEFHL-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'}

Analyze 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide 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

4-bromo-2-chloro-N-(oxan-3-yl)benzenesulfonamide
CID 63362034
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
CID 97001248
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
CID 102609499
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide (CID 63363283) is 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCOC1.
What is the InChIKey of 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is JJSAWQAGRLEFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-8-3-4-10(14(15)16)11(6-8)20(17,18)13-9-2-1-5-19-7-9/h3-4,6,9,13H,1-2,5,7H2.
What are the key properties of 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide?
5-bromo-2-nitro-N-(oxan-3-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 5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 63363283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).