N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide

C12H8BrFN2O4S — CID 115663224

IUPACN-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-9-7-8(5-6-10(9)14)15-21(19,20)12-4-2-1-3-11(12)16(17)18/h1-7,15H
InChIKeyDKJKMSMKXFUHKZ-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.30
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide

N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide (PubChem CID 115663224) has the molecular formula C12H8BrFN2O4S and a molecular weight of 375.18 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
PubChem CID115663224
Molecular FormulaC12H8BrFN2O4S
Molecular Weight375.18 g/mol
Exact Mass373.94
IUPAC NameN-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H8BrFN2O4S/c13-9-7-8(5-6-10(9)14)15-21(19,20)12-4-2-1-3-11(12)16(17)18/h1-7,15H
InChIKeyDKJKMSMKXFUHKZ-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

N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
2-amino-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775446
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(3-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 104777143
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide
CID 137392187
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 79736459
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide (CID 115663224) is N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide?
The InChIKey is DKJKMSMKXFUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4S/c13-9-7-8(5-6-10(9)14)15-21(19,20)12-4-2-1-3-11(12)16(17)18/h1-7,15H.
What are the key properties of N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide?
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide 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 N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115663224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).