2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide

C13H7Br2NO3S — CID 57105282

IUPAC2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(Br)c2)c1Br
InChIInChI=1S/C13H7Br2NO3S/c14-10-4-1-3-9(7-10)11-5-2-6-12(13(11)15)20(18,19)16-8-17/h1-7H
InChIKeyRBRHLGNUEKHBRI-UHFFFAOYSA-N
MW417.08 g/mol
LogP3.90
Rot. Bonds3

About 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide

2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide (PubChem CID 57105282) has the molecular formula C13H7Br2NO3S and a molecular weight of 417.08 g/mol. Its IUPAC name is 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide
PubChem CID57105282
Molecular FormulaC13H7Br2NO3S
Molecular Weight417.08 g/mol
Exact Mass414.85
IUPAC Name2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(Br)c2)c1Br
InChIInChI=1S/C13H7Br2NO3S/c14-10-4-1-3-9(7-10)11-5-2-6-12(13(11)15)20(18,19)16-8-17/h1-7H
InChIKeyRBRHLGNUEKHBRI-UHFFFAOYSA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide (CID 57105282) is 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide is O=C=NS(=O)(=O)c1cccc(-c2cccc(Br)c2)c1Br.
What is the InChIKey of 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is RBRHLGNUEKHBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO3S/c14-10-4-1-3-9(7-10)11-5-2-6-12(13(11)15)20(18,19)16-8-17/h1-7H.
What are the key properties of 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide?
2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 417.08 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 57105282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).