2-bromo-N-(3-nitrophenyl)benzenesulfonamide

C12H9BrN2O4S — CID 26952317

IUPAC2-bromo-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C12H9BrN2O4S/c13-11-6-1-2-7-12(11)20(18,19)14-9-4-3-5-10(8-9)15(16)17/h1-8,14H
InChIKeyXXZPALGOCXVGLG-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.16
Rot. Bonds4

About 2-bromo-N-(3-nitrophenyl)benzenesulfonamide

2-bromo-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 26952317) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-bromo-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID26952317
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name2-bromo-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C12H9BrN2O4S/c13-11-6-1-2-7-12(11)20(18,19)14-9-4-3-5-10(8-9)15(16)17/h1-8,14H
InChIKeyXXZPALGOCXVGLG-UHFFFAOYSA-N
XLogP3.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
CID 116528167
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
CID 89107790
CID 89107790
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
[3-[(2-bromophenyl)sulfonylamino]phenyl]urea
CID 36510716
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732
2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide
CID 170977153
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
1,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-sulfonamide
CID 22774102
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-nitrophenyl)benzenesulfonamide (CID 26952317) is 2-bromo-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is XXZPALGOCXVGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-11-6-1-2-7-12(11)20(18,19)14-9-4-3-5-10(8-9)15(16)17/h1-8,14H.
What are the key properties of 2-bromo-N-(3-nitrophenyl)benzenesulfonamide?
2-bromo-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 357.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 26952317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).