N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide

C17H15BrN2O3S — CID 118455429

IUPACN-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccc(C)[n+]([O-])c23)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-11-3-7-15(8-4-11)24(22,23)19-16-10-14(18)9-13-6-5-12(2)20(21)17(13)16/h3-10,19H,1-2H3
InChIKeyGBULNZUAGUVPKA-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.65
Rot. Bonds3

About N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide

N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide (PubChem CID 118455429) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide
PubChem CID118455429
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC NameN-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccc(C)[n+]([O-])c23)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-11-3-7-15(8-4-11)24(22,23)19-16-10-14(18)9-13-6-5-12(2)20(21)17(13)16/h3-10,19H,1-2H3
InChIKeyGBULNZUAGUVPKA-UHFFFAOYSA-N
XLogP3.65
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-ethylphenyl)-4-methylbenzenesulfonamide
CID 169372007
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide
CID 132528764
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559
N-(3-bromo-5-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 171692220
N-[2-(3-bromo-5-hydroxyphenyl)-4-chlorophenyl]-4-methylbenzenesulfonamide
CID 171793731
N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 118079189

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide (CID 118455429) is N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccc(C)[n+]([O-])c23)cc1.
What is the InChIKey of N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide?
The InChIKey is GBULNZUAGUVPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-11-3-7-15(8-4-11)24(22,23)19-16-10-14(18)9-13-6-5-12(2)20(21)17(13)16/h3-10,19H,1-2H3.
What are the key properties of N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide?
N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide has a molecular weight of 407.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-methyl-1-oxidoquinolin-1-ium-8-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118455429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).