N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide

C17H23BrN2O2S — CID 167531235

IUPACN-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide
SMILESCCCCCC[n+]1ccccc1NS(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C17H22N2O2S.BrH/c1-2-3-4-9-14-19-15-10-8-13-17(19)18-22(20,21)16-11-6-5-7-12-16;/h5-8,10-13,15H,2-4,9,14H2,1H3;1H
InChIKeyMOZLQPKXEVFMDR-UHFFFAOYSA-N
MW399.35 g/mol
LogP0.36
Rot. Bonds8

About N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide

N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide (PubChem CID 167531235) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide.

Molecular Properties

Compound NameN-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide
PubChem CID167531235
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC NameN-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide
SMILESCCCCCC[n+]1ccccc1NS(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C17H22N2O2S.BrH/c1-2-3-4-9-14-19-15-10-8-13-17(19)18-22(20,21)16-11-6-5-7-12-16;/h5-8,10-13,15H,2-4,9,14H2,1H3;1H
InChIKeyMOZLQPKXEVFMDR-UHFFFAOYSA-N
XLogP0.36
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexadecylpyridin-1-ium-2-sulfonate
CID 89303849
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
N-tridecylbenzenesulfonamide
CID 3514704
2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496

Frequently Asked Questions

What is the IUPAC name of N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide?
The IUPAC name of N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide (CID 167531235) is N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide.
What is the SMILES notation for N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide?
The canonical SMILES for N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide is CCCCCC[n+]1ccccc1NS(=O)(=O)c1ccccc1.[Br-].
What is the InChIKey of N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide?
The InChIKey is MOZLQPKXEVFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S.BrH/c1-2-3-4-9-14-19-15-10-8-13-17(19)18-22(20,21)16-11-6-5-7-12-16;/h5-8,10-13,15H,2-4,9,14H2,1H3;1H.
What are the key properties of N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide?
N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide has a molecular weight of 399.35 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide is sourced from PubChem (CID 167531235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).