4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide

C21H16BrFN4O2S — CID 25045627

IUPAC4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN4O2S/c22-15-7-11-17(12-8-15)30(28,29)27-21-20(24-13-14-5-9-16(23)10-6-14)25-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,24,25)(H,26,27)
InChIKeyOIXZFWIREUIASB-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.94
Rot. Bonds6

About 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide

4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 25045627) has the molecular formula C21H16BrFN4O2S and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID25045627
Molecular FormulaC21H16BrFN4O2S
Molecular Weight487.35 g/mol
Exact Mass486.02
IUPAC Name4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN4O2S/c22-15-7-11-17(12-8-15)30(28,29)27-21-20(24-13-14-5-9-16(23)10-6-14)25-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,24,25)(H,26,27)
InChIKeyOIXZFWIREUIASB-UHFFFAOYSA-N
XLogP4.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
CID 4083209
N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 2002654
4-[[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]methyl]benzoic acid
CID 20873702
3-methyl-N-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1392277
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
3-chloro-N-[(4-fluorophenyl)methyl]quinoxalin-2-amine
CID 47001610
N-(3-butoxyquinoxalin-2-yl)-4-fluorobenzenesulfonamide
CID 2405355
4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
CID 2320587
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190
3-[(4-fluorophenyl)methylamino]-1H-quinoxalin-2-one
CID 47000996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide (CID 25045627) is 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is OIXZFWIREUIASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O2S/c22-15-7-11-17(12-8-15)30(28,29)27-21-20(24-13-14-5-9-16(23)10-6-14)25-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,24,25)(H,26,27).
What are the key properties of 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide?
4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 487.35 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 25045627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).