1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide

C7H6BrFN2O4S — CID 83085584

IUPAC1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(F)cc1NS(=O)(=O)CBr
InChIInChI=1S/C7H6BrFN2O4S/c8-4-16(14,15)10-6-3-5(9)1-2-7(6)11(12)13/h1-3,10H,4H2
InChIKeySQKIRCWAFUCNJE-UHFFFAOYSA-N
MW313.10 g/mol
LogP1.83
Rot. Bonds4

About 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide

1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide (PubChem CID 83085584) has the molecular formula C7H6BrFN2O4S and a molecular weight of 313.10 g/mol. Its IUPAC name is 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
PubChem CID83085584
Molecular FormulaC7H6BrFN2O4S
Molecular Weight313.10 g/mol
Exact Mass311.92
IUPAC Name1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(F)cc1NS(=O)(=O)CBr
InChIInChI=1S/C7H6BrFN2O4S/c8-4-16(14,15)10-6-3-5(9)1-2-7(6)11(12)13/h1-3,10H,4H2
InChIKeySQKIRCWAFUCNJE-UHFFFAOYSA-N
XLogP1.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-N-(2-bromo-5-fluorophenyl)methanesulfonamide
CID 107629618
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860412
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide (CID 83085584) is 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccc(F)cc1NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide?
The InChIKey is SQKIRCWAFUCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFN2O4S/c8-4-16(14,15)10-6-3-5(9)1-2-7(6)11(12)13/h1-3,10H,4H2.
What are the key properties of 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide?
1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide has a molecular weight of 313.10 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 83085584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).