N-(4-bromophenyl)-3-nitrobenzenesulfonamide

C12H9BrN2O4S — CID 598510

IUPACN-(4-bromophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C12H9BrN2O4S/c13-9-4-6-10(7-5-9)14-20(18,19)12-3-1-2-11(8-12)15(16)17/h1-8,14H
InChIKeyIRMOAJDGJGZLAJ-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.16
Rot. Bonds4

About N-(4-bromophenyl)-3-nitrobenzenesulfonamide

N-(4-bromophenyl)-3-nitrobenzenesulfonamide (PubChem CID 598510) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-nitrobenzenesulfonamide
PubChem CID598510
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC NameN-(4-bromophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C12H9BrN2O4S/c13-9-4-6-10(7-5-9)14-20(18,19)12-3-1-2-11(8-12)15(16)17/h1-8,14H
InChIKeyIRMOAJDGJGZLAJ-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

N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-3-nitrobenzenesulfonamide (CID 598510) is N-(4-bromophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-(4-bromophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is IRMOAJDGJGZLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-9-4-6-10(7-5-9)14-20(18,19)12-3-1-2-11(8-12)15(16)17/h1-8,14H.
What are the key properties of N-(4-bromophenyl)-3-nitrobenzenesulfonamide?
N-(4-bromophenyl)-3-nitrobenzenesulfonamide 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 N-(4-bromophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 598510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).