4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide

C13H11BrN2O4S — CID 65481606

IUPAC4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-9-10-5-7-11(8-6-10)21(19,20)15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2
InChIKeyYUUPCFRPJJTKDX-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.29
Rot. Bonds5

About 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide

4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide (PubChem CID 65481606) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide
PubChem CID65481606
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-9-10-5-7-11(8-6-10)21(19,20)15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2
InChIKeyYUUPCFRPJJTKDX-UHFFFAOYSA-N
XLogP3.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-N-(2-nitrophenyl)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-(bromomethyl)-N-(2-bromophenyl)benzenesulfonamide
CID 65480204
N-(2-nitrophenyl)naphthalene-2-sulfonamide
CID 19203612
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
4-(bromomethyl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 65481190
5-[(2-nitrophenyl)sulfamoyl]furan-2-carboxylic acid
CID 43712643
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
2-chloro-N-(2-nitrophenyl)pyridine-4-sulfonamide
CID 61051817
N-(methylsulfamoyl)-2-nitroaniline
CID 127505599
1-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(2-nitrophenyl)thiourea
CID 25041264
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
4-(bromomethyl)-N-(2,4-difluorophenyl)benzenesulfonamide
CID 65481199
N-(4-bromo-2,3-dichlorophenyl)-4-(bromomethyl)benzenesulfonamide
CID 107792813

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide (CID 65481606) is 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide?
The InChIKey is YUUPCFRPJJTKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-9-10-5-7-11(8-6-10)21(19,20)15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2.
What are the key properties of 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide?
4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 65481606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).