3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide

C17H16FN3O2S — CID 86819041

IUPAC3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccnc3c(F)cccc23)c1
InChIInChI=1S/C17H16FN3O2S/c1-19-24(22,23)13-5-2-4-12(10-13)11-21-16-8-9-20-17-14(16)6-3-7-15(17)18/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyVBFZAIFSZYCPFG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.89
Rot. Bonds5

About 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide

3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide (PubChem CID 86819041) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
PubChem CID86819041
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccnc3c(F)cccc23)c1
InChIInChI=1S/C17H16FN3O2S/c1-19-24(22,23)13-5-2-4-12(10-13)11-21-16-8-9-20-17-14(16)6-3-7-15(17)18/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyVBFZAIFSZYCPFG-UHFFFAOYSA-N
XLogP2.89
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide
CID 86807093
N-(3-fluoro-4-pyridinyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106090021
3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133303380
3-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-N-methylbenzenesulfonamide
CID 133373833
3-[(2,6-difluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688489
N-(2,3-difluorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106017374
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
N-(2,4-dimethylphenyl)-8-fluoroquinolin-4-amine
CID 43832975
3-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 134204060
3-[[[(1R)-1-(5-fluoro-2-pyridinyl)propyl]amino]methyl]-N-methylbenzenesulfonamide
CID 99852096

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide (CID 86819041) is 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(CNc2ccnc3c(F)cccc23)c1.
What is the InChIKey of 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is VBFZAIFSZYCPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-19-24(22,23)13-5-2-4-12(10-13)11-21-16-8-9-20-17-14(16)6-3-7-15(17)18/h2-10,19H,11H2,1H3,(H,20,21).
What are the key properties of 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide?
3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 345.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-fluoroquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 86819041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).