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

C11H15BrFNO3S — CID 47205119

IUPAC2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-2-17-7-3-6-14-18(15,16)11-5-4-9(13)8-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyLJNVSHVLBDVEMS-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.29
Rot. Bonds7

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

2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide (PubChem CID 47205119) has the molecular formula C11H15BrFNO3S and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide
PubChem CID47205119
Molecular FormulaC11H15BrFNO3S
Molecular Weight340.21 g/mol
Exact Mass338.99
IUPAC Name2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-2-17-7-3-6-14-18(15,16)11-5-4-9(13)8-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyLJNVSHVLBDVEMS-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.29
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-ethoxypropyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide (CID 47205119) is 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide is CCOCCCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide?
The InChIKey is LJNVSHVLBDVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO3S/c1-2-17-7-3-6-14-18(15,16)11-5-4-9(13)8-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide?
2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide has a molecular weight of 340.21 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 47205119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).