2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide

C13H19BrFNO3S — CID 47304517

IUPAC2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO3S/c1-2-3-8-19-9-4-7-16-20(17,18)13-6-5-11(15)10-12(13)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyZVJGOULXKCSXTK-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.07
Rot. Bonds9

About 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide

2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide (PubChem CID 47304517) has the molecular formula C13H19BrFNO3S and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide
PubChem CID47304517
Molecular FormulaC13H19BrFNO3S
Molecular Weight368.27 g/mol
Exact Mass367.03
IUPAC Name2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO3S/c1-2-3-8-19-9-4-7-16-20(17,18)13-6-5-11(15)10-12(13)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyZVJGOULXKCSXTK-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide (CID 47304517) is 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide is CCCCOCCCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide?
The InChIKey is ZVJGOULXKCSXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3S/c1-2-3-8-19-9-4-7-16-20(17,18)13-6-5-11(15)10-12(13)14/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide?
2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 47304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).