N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide

C21H16BrFN4O2S — CID 4548327

IUPACN-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN4O2S/c1-13-12-15(23)8-11-19(13)30(28,29)27-21-20(24-16-9-6-14(22)7-10-16)25-17-4-2-3-5-18(17)26-21/h2-12H,1H3,(H,24,25)(H,26,27)
InChIKeyNAJVIQBMLMJHQK-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.38
Rot. Bonds5

About N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide

N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 4548327) has the molecular formula C21H16BrFN4O2S and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID4548327
Molecular FormulaC21H16BrFN4O2S
Molecular Weight487.35 g/mol
Exact Mass486.02
IUPAC NameN-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN4O2S/c1-13-12-15(23)8-11-19(13)30(28,29)27-21-20(24-16-9-6-14(22)7-10-16)25-17-4-2-3-5-18(17)26-21/h2-12H,1H3,(H,24,25)(H,26,27)
InChIKeyNAJVIQBMLMJHQK-UHFFFAOYSA-N
XLogP5.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide (CID 4548327) is N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NAJVIQBMLMJHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O2S/c1-13-12-15(23)8-11-19(13)30(28,29)27-21-20(24-16-9-6-14(22)7-10-16)25-17-4-2-3-5-18(17)26-21/h2-12H,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 487.35 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 4548327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).