5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide

C11H13BrN2O5S — CID 61047560

IUPAC5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C11H13BrN2O5S/c12-9-1-2-10(14(15)16)11(5-9)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFQQXEPQWABIPMZ-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.67
Rot. Bonds5

About 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide

5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 61047560) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID61047560
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C11H13BrN2O5S/c12-9-1-2-10(14(15)16)11(5-9)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFQQXEPQWABIPMZ-UHFFFAOYSA-N
XLogP1.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.67
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-(oxolan-3-ylmethyl)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

5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 62159364
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 61047560) is 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCOC1.
What is the InChIKey of 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is FQQXEPQWABIPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-9-1-2-10(14(15)16)11(5-9)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 365.21 g/mol, XLogP of 1.67, 5 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-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61047560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).