N-(3-bromophenyl)-4-nitrobenzenesulfonamide

C12H9BrN2O4S — CID 1350230

IUPACN-(3-bromophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C12H9BrN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H
InChIKeyYPDBTGJSVASBPM-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.16
Rot. Bonds4

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

N-(3-bromophenyl)-4-nitrobenzenesulfonamide (PubChem CID 1350230) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-nitrobenzenesulfonamide
PubChem CID1350230
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC NameN-(3-bromophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C12H9BrN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H
InChIKeyYPDBTGJSVASBPM-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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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-4-nitrobenzenesulfonamide (CID 1350230) is N-(3-bromophenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-nitrobenzenesulfonamide?
The InChIKey is YPDBTGJSVASBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H.
What are the key properties of N-(3-bromophenyl)-4-nitrobenzenesulfonamide?
N-(3-bromophenyl)-4-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-(3-bromophenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1350230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).