N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide

C8H8BrFN2O4S — CID 82854741

IUPACN-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCBr)cc1F
InChIInChI=1S/C8H8BrFN2O4S/c9-3-4-11-17(15,16)6-1-2-8(12(13)14)7(10)5-6/h1-2,5,11H,3-4H2
InChIKeyDSTGUOUZQPUXAA-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.41
Rot. Bonds5

About N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide

N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82854741) has the molecular formula C8H8BrFN2O4S and a molecular weight of 327.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82854741
Molecular FormulaC8H8BrFN2O4S
Molecular Weight327.13 g/mol
Exact Mass325.94
IUPAC NameN-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCBr)cc1F
InChIInChI=1S/C8H8BrFN2O4S/c9-3-4-11-17(15,16)6-1-2-8(12(13)14)7(10)5-6/h1-2,5,11H,3-4H2
InChIKeyDSTGUOUZQPUXAA-UHFFFAOYSA-N
XLogP1.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.41
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

N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-fluoro-N-[2-(2-methoxyethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 82847101
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 82840554
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide (CID 82854741) is N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCBr)cc1F.
What is the InChIKey of N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is DSTGUOUZQPUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2O4S/c9-3-4-11-17(15,16)6-1-2-8(12(13)14)7(10)5-6/h1-2,5,11H,3-4H2.
What are the key properties of N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 327.13 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).