3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

C10H10BrFN2O4S — CID 114616414

IUPAC3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1F
InChIInChI=1S/C10H10BrFN2O4S/c1-6(2)5-13-19(17,18)9-4-7(14(15)16)3-8(11)10(9)12/h3-4,13H,1,5H2,2H3
InChIKeyDDKPRMYICGSIJY-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.35
Rot. Bonds5

About 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (PubChem CID 114616414) has the molecular formula C10H10BrFN2O4S and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
PubChem CID114616414
Molecular FormulaC10H10BrFN2O4S
Molecular Weight353.17 g/mol
Exact Mass351.95
IUPAC Name3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1F
InChIInChI=1S/C10H10BrFN2O4S/c1-6(2)5-13-19(17,18)9-4-7(14(15)16)3-8(11)10(9)12/h3-4,13H,1,5H2,2H3
InChIKeyDDKPRMYICGSIJY-UHFFFAOYSA-N
XLogP2.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (CID 114616414) is 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is C=C(C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The InChIKey is DDKPRMYICGSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2O4S/c1-6(2)5-13-19(17,18)9-4-7(14(15)16)3-8(11)10(9)12/h3-4,13H,1,5H2,2H3.
What are the key properties of 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide has a molecular weight of 353.17 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114616414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).