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

C12H8BrFN2O4S — CID 116528167

IUPAC4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-8-4-5-12(11(14)6-8)21(19,20)15-9-2-1-3-10(7-9)16(17)18/h1-7,15H
InChIKeyZIXLNXDTOZTLSA-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.30
Rot. Bonds4

About 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide

4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 116528167) has the molecular formula C12H8BrFN2O4S and a molecular weight of 375.18 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID116528167
Molecular FormulaC12H8BrFN2O4S
Molecular Weight375.18 g/mol
Exact Mass373.94
IUPAC Name4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-8-4-5-12(11(14)6-8)21(19,20)15-9-2-1-3-10(7-9)16(17)18/h1-7,15H
InChIKeyZIXLNXDTOZTLSA-UHFFFAOYSA-N
XLogP3.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.30
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-fluorophenyl)benzenesulfonamide
CID 53240323
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
4-bromo-2-fluoro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 116527650
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527872
4-bromo-N-(3-cyanophenyl)-2-fluorobenzenesulfonamide
CID 116527479
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169
5-bromo-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 61016331
N-(4-bromo-2-pyridinyl)-2-fluoro-4-nitrobenzenesulfonamide
CID 102671865
N-(3-bromophenyl)-2-fluorobenzenesulfonamide
CID 4788445
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide (CID 116528167) is 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is ZIXLNXDTOZTLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4S/c13-8-4-5-12(11(14)6-8)21(19,20)15-9-2-1-3-10(7-9)16(17)18/h1-7,15H.
What are the key properties of 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide?
4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 375.18 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 116528167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).