4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide

C17H18BrFN2O4S2 — CID 90680886

IUPAC4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc21
InChIInChI=1S/C17H18BrFN2O4S2/c1-2-26(22,23)21-9-3-4-12-5-7-14(11-16(12)21)20-27(24,25)17-8-6-13(18)10-15(17)19/h5-8,10-11,20H,2-4,9H2,1H3
InChIKeyATTBLHMQSMURRX-UHFFFAOYSA-N
MW477.38 g/mol
LogP3.49
Rot. Bonds5

About 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide

4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide (PubChem CID 90680886) has the molecular formula C17H18BrFN2O4S2 and a molecular weight of 477.38 g/mol. Its IUPAC name is 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
PubChem CID90680886
Molecular FormulaC17H18BrFN2O4S2
Molecular Weight477.38 g/mol
Exact Mass475.99
IUPAC Name4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc21
InChIInChI=1S/C17H18BrFN2O4S2/c1-2-26(22,23)21-9-3-4-12-5-7-14(11-16(12)21)20-27(24,25)17-8-6-13(18)10-15(17)19/h5-8,10-11,20H,2-4,9H2,1H3
InChIKeyATTBLHMQSMURRX-UHFFFAOYSA-N
XLogP3.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide with MolForge

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Related Compounds

1-(4-Bromobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline
CID 1105883
N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 18565194
4-methyl-N-(1-tosyl-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 18578083
2-fluoro-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962990
4-methyl-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962999
2,4-dimethyl-N-[1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzene-1-sulfonamide
CID 20963005
4-(propan-2-yl)-N-[1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzene-1-sulfonamide
CID 20963020
N-[1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]biphenyl-4-sulfonamide
CID 20963026
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
CID 20963038
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 20963040
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-methylbenzenesulfonamide
CID 20963049
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-fluorobenzenesulfonamide
CID 42448626

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide (CID 90680886) is 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide is CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc21.
What is the InChIKey of 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide?
The InChIKey is ATTBLHMQSMURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O4S2/c1-2-26(22,23)21-9-3-4-12-5-7-14(11-16(12)21)20-27(24,25)17-8-6-13(18)10-15(17)19/h5-8,10-11,20H,2-4,9H2,1H3.
What are the key properties of 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide?
4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide has a molecular weight of 477.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 90680886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).