N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide

C18H15BrN2O3S — CID 164679221

IUPACN-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3cccc(Br)c3cc2C=O)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-12-6-8-14(9-7-12)25(23,24)21(2)18-13(11-22)10-15-16(19)4-3-5-17(15)20-18/h3-11H,1-2H3
InChIKeyYEESFGILGZBROF-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.94
Rot. Bonds4

About N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide

N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 164679221) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID164679221
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC NameN-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3cccc(Br)c3cc2C=O)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-12-6-8-14(9-7-12)25(23,24)21(2)18-13(11-22)10-15-16(19)4-3-5-17(15)20-18/h3-11H,1-2H3
InChIKeyYEESFGILGZBROF-UHFFFAOYSA-N
XLogP3.94
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-formylquinolin-2-yl)-4-methyl-N-phenylbenzenesulfonamide
CID 132543034
[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate
CID 132543027
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
CID 166443859
N,4-dimethyl-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 2324987
N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 2453226
N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 2569182
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
2,5-dimethylquinoline-3-carbaldehyde
CID 163549311
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 139086666
N-(2-chloro-3-pyridinyl)-N,4-dimethylbenzenesulfonamide
CID 131843711
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 8005322

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide (CID 164679221) is N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2nc3cccc(Br)c3cc2C=O)cc1.
What is the InChIKey of N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is YEESFGILGZBROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-12-6-8-14(9-7-12)25(23,24)21(2)18-13(11-22)10-15-16(19)4-3-5-17(15)20-18/h3-11H,1-2H3.
What are the key properties of N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide?
N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 419.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 164679221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).