[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

C22H23BrFN2O3S+ — CID 2712305

IUPAC[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESNS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C22H22BrFN2O3S/c23-19-7-10-22(29-15-17-3-1-2-4-21(17)24)18(13-19)14-26-12-11-16-5-8-20(9-6-16)30(25,27)28/h1-10,13,26H,11-12,14-15H2,(H2,25,27,28)/p+1
InChIKeyWXHAMWYRTOAPAH-UHFFFAOYSA-O
MW494.41 g/mol
LogP3.12
Rot. Bonds9

About [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium

[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (PubChem CID 2712305) has the molecular formula C22H23BrFN2O3S+ and a molecular weight of 494.41 g/mol. Its IUPAC name is [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
PubChem CID2712305
Molecular FormulaC22H23BrFN2O3S+
Molecular Weight494.41 g/mol
Exact Mass493.06
IUPAC Name[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESNS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C22H22BrFN2O3S/c23-19-7-10-22(29-15-17-3-1-2-4-21(17)24)18(13-19)14-26-12-11-16-5-8-20(9-6-16)30(25,27)28/h1-10,13,26H,11-12,14-15H2,(H2,25,27,28)/p+1
InChIKeyWXHAMWYRTOAPAH-UHFFFAOYSA-O
XLogP3.12
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The IUPAC name of [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium (CID 2712305) is [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium.
What is the SMILES notation for [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The canonical SMILES for [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1.
What is the InChIKey of [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
The InChIKey is WXHAMWYRTOAPAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22BrFN2O3S/c23-19-7-10-22(29-15-17-3-1-2-4-21(17)24)18(13-19)14-26-12-11-16-5-8-20(9-6-16)30(25,27)28/h1-10,13,26H,11-12,14-15H2,(H2,25,27,28)/p+1.
What are the key properties of [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium?
[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium has a molecular weight of 494.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium is sourced from PubChem (CID 2712305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).