N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide

C9H8BrFN2O4S — CID 113465012

IUPACN-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8BrFN2O4S/c1-6(10)5-12-18(16,17)7-2-3-9(13(14)15)8(11)4-7/h2-4,12H,1,5H2
InChIKeyKRISPRQIOVKONU-UHFFFAOYSA-N
MW339.14 g/mol
LogP1.92
Rot. Bonds5

About N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide

N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 113465012) has the molecular formula C9H8BrFN2O4S and a molecular weight of 339.14 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID113465012
Molecular FormulaC9H8BrFN2O4S
Molecular Weight339.14 g/mol
Exact Mass337.94
IUPAC NameN-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8BrFN2O4S/c1-6(10)5-12-18(16,17)7-2-3-9(13(14)15)8(11)4-7/h2-4,12H,1,5H2
InChIKeyKRISPRQIOVKONU-UHFFFAOYSA-N
XLogP1.92
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 51.92
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-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 82840554
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
3-fluoro-N-[2-(2-methoxyethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 82847101
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide (CID 113465012) is N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide is C=C(Br)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is KRISPRQIOVKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O4S/c1-6(10)5-12-18(16,17)7-2-3-9(13(14)15)8(11)4-7/h2-4,12H,1,5H2.
What are the key properties of N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 339.14 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 113465012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).